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Toluene

PubChem CID: 1140

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Compound Synonyms toluene, methylbenzene, 108-88-3, toluol, Phenylmethane, methacide, methylbenzol, Benzene, methyl-, antisal 1a, Toluen, tolu-sol, Methane, phenyl-, Tolueen, Toluolo, phenyl methane, 1-Methylbenzene, monomethyl benzene, RCRA waste number U220, Tolueno, methyl-Benzene, Caswell No. 859, p-toluene, NCI-C07272, CP 25, CCRIS 2366, HSDB 131, NSC 406333, UN 1294, 4-methylbenzene, Benzene, methyl, EINECS 203-625-9, UNII-3FPU23BG52, EPA Pesticide Chemical Code 080601, NSC-406333, 3FPU23BG52, DTXSID7021360, CHEBI:17578, TOLUENE-3,5-D2, AI3-02261, MFCD00008512, CHEMBL9113, DTXCID501360, EC 203-625-9, Toluene, anhydrous, NCGC00090939-02, TOLUENE (IARC), TOLUENE [IARC], TOLUENE (MART.), TOLUENE [MART.], TOLUENE (USP-RS), TOLUENE [USP-RS], Tolueen [Dutch], Toluen [Czech], Toluene, analytical standard, Tolueno [Spanish], Toluolo [Italian], Toluene (Ring-D5, 98%), methyl benzene, para-toluene, Methyl benzol, Toluene, ACS reagent, >=99.5%, Toluene 1000 microg/mL in Methanol, CAS-108-88-3, RAMIPRIL IMPURITY G (EP IMPURITY), RAMIPRIL IMPURITY G [EP IMPURITY], PHME, TOLUENE (RING-13C6, 99%), UN1294, RCRA waste no. U220, methylbenzenes, Dracyl, phenyl-methane, toluene solvent, 2-methylbenzene, toluene-, Methylbenzene, Toluene, Ramipril Imp. G (EP), Ramipril Impurity G, MePh, 2-methyl benzene, 4-methyl-benzene, Toluene ACS Grade, Toluene-13C, Toluene HPLC grade, Methylbenzene, 9CI, Toluene (Technical), Toluene, for HPLC, PhCH3, Toluene, ACS reagent, Toluene, HPLC Grade, 4i7k, TOLUENE [HSDB], Toluene, 99.5%, TOLUENE [MI], CP 25 (SOLVENT), Toluene, Environmental Grade, Toluene, Semiconductor Grade, Toluene, LR, >=99%, C6H5CH3, TOLUENE [GREEN BOOK], WLN: 1R, BIDD:ER0288, Toluene, anhydrous, 99.8%, Toluene, ASTM, 99.5%, Toluene, p.a., 99.5%, GTPL5481, Toluene, AR, >=99.5%, Toluene, for HPLC, 99.9%, Toluene, LR, rectified, 99%, CHEBI:38975, DTXSID50175878, Toluene (Methyl-13C, 99%), Toluene, HPLC grade, 99.8%, Toluene, Spectrophotometric Grade, Toluene 10 microg/mL in Methanol, Toluene, LR, sulfur free, 99%, Toluene, AR, rectified, 99.5%, Toluene, technical grade, 95.0%, BCP16202, GAA93323, MLA39935, RAA95438, Toluene, for HPLC, >=99.8%, Toluene, for HPLC, >=99.9%, Toluene, histology grade, practical, Toluene 100 microg/mL in Methanol, Tox21_111042, Tox21_201224, BDBM50008558, NSC406333, Toluene, purification grade, 99.8%, AKOS015840411, DB11558, Toluene, anhydrous, (water < 50ppm), Toluene, SAJ first grade, >=99.0%, NCGC00090939-01, NCGC00090939-03, NCGC00258776-01, Toluene [UN1294] [Flammable liquid], Toluene ACS grade (benzene < 20 ppm), Toluene, JIS special grade, >=99.5%, Toluene, Laboratory Reagent, >=99.3%, Toluene, for HPLC, >=99.7% (GC), Toluene, UV HPLC spectroscopic, 99.5%, Toluene, anhydrous, ZerO2(TM), 99.8%, DB-309420, NS00008096, T0260, Toluene, suitable for determination of dioxins, C01455, Q15779, Toluene, suitable for scintillation, >=99.7%, A801937, SR-01000944565, Toluene, ACS spectrophotometric grade, >=99.5%, SR-01000944565-1, Toluene, p.a., ACS reagent, reag. ISO, 99.5%, InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H, D5191 Vapor Pressure - 7.1kPa (1.03 psi), 10 x 10 mL, Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%, Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC), Toluene, Pharmaceutical Secondary Standard, Certified Reference Material, Residual Solvent - Toluene, Pharmaceutical Secondary Standard, Certified Reference Material, Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC), 203-625-9, 25013-04-1
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles Ccccccc6
Heavy Atom Count 7.0
Classyfire Class Benzene and substituted derivatives
Description Isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia) Toluene, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. Toluene is found in many foods, some of which are orange bell pepper, pepper (c. annuum), yellow bell pepper, and parsley.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Toluenes
Isotope Atom Count 0.0
Molecular Complexity 42.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P22303, P00720, P02545, P16473, P18054, P15917, P10828, P25094
Iupac Name toluene
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT204, NPT483, NPT210, NPT1119
Xlogp 2.7
Superclass Benzenoids
Subclass Toluenes
Gsk 4 400 Rule True
Molecular Formula C7H8
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key YXFVVABEGXRONW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1428571428571428
Logs -2.364
Rotatable Bond Count 0.0
State Liquid
Logd 2.682
Synonyms Benzene, methyl-, Methane, phenyl-, Methyl-benzene, Methylbenzene, Methylbenzene, 9CI, Methylbenzol, Monomethyl benzene, Phenyl-methane, Phenylmethane, Toluen, Toluol, Methylbenzene, 9ci, methylbenzene, toluene, toluene*
Substituent Name Toluene, Hydrocarbon, Aromatic homomonocyclic compound
Esol Class Soluble
Compound Name Toluene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 92.0626
Formal Charge 0.0
Monoisotopic Mass 92.0626
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 92.14
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.7654599142857146
Inchi InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Smiles CC1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Toluenes

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Subulatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643617
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776
  • 4. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410
  • 6. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103
  • 7. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698278
  • 8. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700822
  • 9. Outgoing r'ship FOUND_IN to/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698252
  • 10. Outgoing r'ship FOUND_IN to/from Argania Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1177/1934578x1000500626
  • 11. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605
  • 12. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975
  • 16. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710
  • 19. Outgoing r'ship FOUND_IN to/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014
  • 20. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164
  • 25. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698382
  • 26. Outgoing r'ship FOUND_IN to/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
  • 27. Outgoing r'ship FOUND_IN to/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116
  • 28. Outgoing r'ship FOUND_IN to/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Cinnamomum Bejolghota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700896
  • 30. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 31. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 32. Outgoing r'ship FOUND_IN to/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792
  • 33. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 35. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 36. Outgoing r'ship FOUND_IN to/from Couroupita Guianensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698507
  • 37. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267
  • 38. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701209
  • 39. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 42. Outgoing r'ship FOUND_IN to/from Eucalyptus Macarthurii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 43. Outgoing r'ship FOUND_IN to/from Eucalyptus Smithii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 44. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453
  • 45. Outgoing r'ship FOUND_IN to/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Handroanthus Impetiginosus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1345
  • 47. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Isodon Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477
  • 51. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419
  • 53. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554
  • 54. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Medicago Polymorpha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643593
  • 56. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030406
  • 57. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700955
  • 59. Outgoing r'ship FOUND_IN to/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425
  • 60. Outgoing r'ship FOUND_IN to/from Neolitsea Zeylanica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 61. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211965
  • 62. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698580
  • 63. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699491
  • 65. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698676
  • 66. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 67. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700346
  • 69. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Reference:ISBN:9788185042145
  • 70. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 71. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1278183
  • 72. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360
  • 73. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 75. Outgoing r'ship FOUND_IN to/from Sonchus Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.989185
  • 76. Outgoing r'ship FOUND_IN to/from Soymida Febrifuga (Plant) Rel Props:Reference:ISBN:9788185042138
  • 77. Outgoing r'ship FOUND_IN to/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230
  • 78. Outgoing r'ship FOUND_IN to/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230
  • 79. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
  • 80. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731
  • 81. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730010204
  • 82. Outgoing r'ship FOUND_IN to/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
  • 83. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 84. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 85. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 86. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 87. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699240
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