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Phenanthrene

PubChem CID: 995

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Compound Synonyms PHENANTHRENE, 85-01-8, Phenanthren, Phenanthracene, Phenanthrin, Ravatite, Phenantrin, Phenanthrene, pure, CCRIS 1233, HSDB 2166, EINECS 201-581-5, UNII-448J8E5BST, NSC 26256, NSC-26256, 448J8E5BST, DTXSID6024254, CHEBI:28851, AI3-00790, (3)HELICENE, MFCD00001168, CHEMBL46730, DTXCID904254, NSC26256, Phenanthrene 10 microg/mL in Cyclohexane, Phenanthrene 200 microg/mL in Isooctane, Phenanthrene 10 microg/mL in Acetonitrile, Phenanthrene 100 microg/mL in Acetonitrile, PHENANTHRENE (IARC), PHENANTHRENE [IARC], Phenanthren [German], CAS-85-01-8, PEY, 9-Phenanthrene, phenanthrene-ring, Phenanthrene, 98%, Coal tar pitch volatiles: phenanthrene, Phenanthrene (Standard), Phenanthrene Zone Refined, PHENANTHRENE [MI], 9,10-Dehydrophenanthrene, bmse000560, PHENANTHRENE [HSDB], MLS002454437, WLN: L B666J, HY-B1727R, HMS2268O22, HY-B1727, MAC77068, Tox21_201638, Tox21_300573, BDBM50159266, STL453632, AKOS008967330, Phenanthrene (purified by sublimation), Phenanthrene, zone-refined, >=99.5%, NCGC00091177-01, NCGC00091177-02, NCGC00091177-03, NCGC00091177-04, NCGC00254398-01, NCGC00259187-01, Phenanthrene, sublimed grade, >=99.5%, AC-11346, AS-12847, SMR000112025, DB-043112, CS-0013733, NS00009484, P0079, P0331, P1310, P2877, EN300-18073, Phenanthrene Zone Refined (number of passes:30), A841054, Q422037, Z57139327, Phenanthrene, certified reference material, TraceCERT(R), Phenanthrene, purum, for fluorescence, >=97.0% (HPLC), Phenanthrene, analytical standard, for environmental analysis, InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10, 201-581-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Phenanthrenes
Deep Smiles cccccc6)cccccc6cc%10
Heavy Atom Count 14.0
Classyfire Class Phenanthrenes and derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Isotope Atom Count 0.0
Molecular Complexity 174.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P11509, P20852, Q99714, Q9NUW8, P16473, P00352, O75164, Q96RI1, P83916, Q12809, P19793, Q16236, P10145, n.a., P05412
Iupac Name phenanthrene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT240, NPT149, NPT50, NPT210, NPT94
Xlogp 4.5
Gsk 4 400 Rule True
Molecular Formula C14H10
Scaffold Graph Node Bond Level c1ccc2c(c1)ccc1ccccc12
Prediction Swissadme 0.0
Inchi Key YNPNZTXNASCQKK-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -5.966
Rotatable Bond Count 0.0
Logd 3.995
Synonyms phenanthrene, phenanthrenea ( = i)
Esol Class Moderately soluble
Compound Name Phenanthrene
Prediction Hob Swissadme 0.0
Exact Mass 178.078
Formal Charge 0.0
Monoisotopic Mass 178.078
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 178.23
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.4948508
Inchi InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
Smiles C1=CC=C2C(=C1)C=CC3=CC=CC=C32
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenanthrenoids

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bursera Graveolens (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Crinum Latifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712111
  • 9. Outgoing r'ship FOUND_IN to/from Dioscorea Bulbifera (Plant) Rel Props:Reference:ISBN:9788172360481
  • 10. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 11. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935019
  • 12. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Morus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1278183
  • 16. Outgoing r'ship FOUND_IN to/from Pterolobium Hexapetalum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 17. Outgoing r'ship FOUND_IN to/from Salvia Coccinea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060408
  • 18. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 19. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 20. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 21. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389
  • 22. Outgoing r'ship FOUND_IN to/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 24. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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