Resorcinol
PubChem CID: 5054
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| Compound Synonyms | resorcinol, 108-46-3, benzene-1,3-diol, 1,3-Benzenediol, 1,3-Dihydroxybenzene, Resorcin, m-Hydroquinone, m-Hydroxyphenol, m-Dihydroxybenzene, 3-Hydroxyphenol, Resorcine, m-Benzenediol, m-Dioxybenzene, Dihydroxybenzol, Resorzin, Developer O, Developer R, Developer RS, Fouramine RS, Fourrine EW, Pelagol RS, Pelagol Grey RS, Resorcinolum, Fourrine 79, Nako TGG, Durafur developer G, C.I. Oxidation Base 31, Phenol, m-hydroxy-, C.I. Developer 4, Benzene, m-dihydroxy-, Rcra waste number U201, Benzene, 1,3-dihydroxy-, 3-Hydroxycyclohexadien-1-one, FEMA No. 3589, Acnomel, Resorcinum, Rezamid, Sulforcin, Resorcinol (USP), NCI-C05970, NSC 1571, C.I. 76505, CCRIS 4052, HSDB 722, UNII-YUL4LO94HK, YUL4LO94HK, RCRA waste no. U201, NSC-1571, EINECS 203-585-2, .alpha.-Resorcinol, Resorcin (JAN), Resorcin (TN), Resorcinol [USP], EPA Pesticide Chemical Code 071401, BRN 0906905, 1,3-Dihydroxybenzol, DTXSID2021238, CHEBI:27810, AI3-03996, MFCD00002269, CHEMBL24147, DTXCID601238, C.I.-76505, EC 203-585-2, 4-06-00-05658 (Beilstein Handbook Reference), Resorcinol [UN2876] [Poison], NCGC00091501-01, RESORCIN [JAN], BENZENE,1,3-DIHYDROXY RESORCINOL, RESORCINOL (IARC), RESORCINOL [IARC], RESORCINOL (MART.), RESORCINOL [MART.], RESORCINOL (USP-RS), RESORCINOL [USP-RS], RCO, Caswell No. 723, RESORCINOL (EP MONOGRAPH), RESORCINOL [EP MONOGRAPH], RESORCINOL (USP MONOGRAPH), RESORCINOL [USP MONOGRAPH], Rezorsine, m-phenylenediol, Reso, Rodol RS, CAS-108-46-3, FLUORESCEIN IMPURITY A (EP IMPURITY), FLUORESCEIN IMPURITY A [EP IMPURITY], HEXYLRESORCINOL IMPURITY B (EP IMPURITY), HEXYLRESORCINOL IMPURITY B [EP IMPURITY], UN2876, Remazol, RS 11H, RS 11L, m-hydroxy-phenol, 3-hydroxy-phenol, Resorcinol, ACS, 3aqt, 3-Hydroxy phenol, Resorcinol, 8CI, benzen-1,3-diol, Resorcinol, Reagent, 1,3-benzene diol, Resorcine, technical, 1,3-dihyroxybenzene, Acnomel (Salt/Mix), Eskamel (Salt/Mix), Rezamid (Salt/Mix), phenol derivative, 3, Benzene,3-dihydroxy-, NAKO-TGG, Sulforcin (Salt/Mix), 1,3-dihydroxy-benzene, Spectrum_000173, M-Dihydroxybenzene,(S), RESORCINOL [MI], Spectrum2_001310, Spectrum3_000895, Spectrum4_000990, Spectrum5_001152, RESORCINOL [FHFI], RESORCINOL [HSDB], RESORCINUM [HPUS], WLN: QR CQ, DURAFOR DEVELOPER G, RESORCINOL [VANDF], bmse000415, 1,3-Dihydroxybenzene, XII, NCIOpen2_003867, RESORCINOL [WHO-DD], SCHEMBL15515, KBioGR_001399, KBioSS_000653, Resorcinol, >=98%, FG, Resorcinol, Flake, Technical, Resorcinol, LR, >=99%, BIDD:ER0285, DivK1c_000041, SPECTRUM1500527, SPBio_001379, Resorcinol, BioXtra, >=99%, BDBM26189, FEMA 3589, HMS500C03, KBio1_000041, KBio2_000653, KBio2_003221, KBio2_005789, KBio3_001810, Resorcinol, reagent grade, 98%, NSC1571, 4e49, NINDS_000041, HMS1920P06, HMS2092G07, Pharmakon1600-01500527, 1,3-Dihydroxybenzene (Resorcinol), Resorcinol (1,3-Dihydroxybenzene), HY-B0907, Resorcinol, ReagentPlus(R), 99%, Tox21_111140, Tox21_202417, Tox21_300140, CCG-39248, MSK000085, NSC757310, Resorcinol 10 microg/mL in Methanol, Resorcinol, Crystalline Powder, USP, STL185604, AKOS000119813, Resorcinol, ACS reagent, >=99.0%, Tox21_111140_1, DB11085, FR07869, NSC-757310, UN 2876, IDI1_000041, NCGC00091501-02, NCGC00091501-03, NCGC00091501-04, NCGC00091501-05, NCGC00091501-06, NCGC00253918-01, NCGC00259966-01, Resorcinol, p.a., 99.0-100.5%, AC-14363, BP-21158, DA-67166, LS-13122, Resorcinol, SAJ first grade, >=98.0%, SBI-0051505.P003, 1ST000085, Resorcinol, JIS special grade, >=99.0%, NS00007013, R0008, S4579, 3-Hydroxycyclohexadien-1-one, 3-Hydroxyphenol, EN300-19643, 1,3-BENZENEDIOL, 1,3-DIHYDROXYBENZENE, C01751, D00133, AB00052085_03, A801880, Q408865, SR-05000002092, FLUORESCEIN SODIUM IMPURITY A [EP IMPURITY], SR-05000002092-1, BRD-K74190368-001-02-7, BRD-K74190368-001-04-3, F1908-0097, Resorcinol, certified reference material, TraceCERT(R), Z104474576, Resorcinol, European Pharmacopoeia (EP) Reference Standard, Resorcinol, United States Pharmacopeia (USP) Reference Standard, InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8, Hymecromone impurity A, European Pharmacopoeia (EP) Reference Standard, Resorcinol, Pharmaceutical Secondary Standard, Certified Reference Material, 203-585-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Occcccc6)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Phenols |
| Description | Present in roasted barley, cane molasses, coffee, beer and wine. Flavouring ingredient. 1,3-Benzenediol is found in many foods, some of which are cereals and cereal products, coffee and coffee products, alcoholic beverages, and java plum. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P02769, P00915, P00918, Q99N23, O42713, P05979, Q9D6N1, Q9ULX7, O43570, Q16790, P43166, P23280, Q9Y2D0, P35218, P22748, P07451, P02545, P00352, P51450, Q99714, P08684, Q2PCB5, P10275, Q16236, O75496, P10145, P51449, P14679, Q9Y6L6, Q9NPD5, P27695, P11511, n.a., P0DTD1, Q2KJ64 |
| Iupac Name | benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT947, NPT233, NPT954, NPT949, NPT948, NPT955, NPT1063, NPT1144, NPT1143, NPT1062, NPT1146, NPT483, NPT94, NPT149, NPT109 |
| Xlogp | 0.8 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHMLBKRAJCXXBS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | 0.273 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.957 |
| Synonyms | 1,3-Dihydroxy-benzene, 1,3-Dihydroxybenzene, 1,3-Dihydroxybenzol, 3-Hydroxyphenol, Benzene, 1,3-dihydroxy-, FEMA 3589, m-benzenediol, m-dihydroxybenzene, m-dioxybenzene, m-hydroquinone, m-Hydroxy-phenol, m-hydroxyphenol, Phenol, m-hydroxy-, Resorcin, Resorcinol, Resorcinol, 8CI, Resorzin, Rezorsine, m-Hydroquinone, m-Hydroxyphenol, Resorcinol disodium salt, Resorcinol, monocopper (2+) salt, 1,3-Benzenediol, m-Benzenediol, m-Dihydroxybenzene, m-Dioxybenzene, Resorcinol, 8ci, Benzene-1,3-Diol, 5-alkylresorcinol, resorcinol, resorcinols |
| Substituent Name | Resorcinol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cO |
| Compound Name | Resorcinol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 110.11 |
| Gi Absorption | True |
| 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 | -1.5816943999999997 |
| Inchi | InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H |
| Smiles | C1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Resorcinols |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Artocarpus Chama (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Artocarpus Lacucha (Plant) Rel Props:Reference:ISBN:9788172363130 - 6. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eugenia Jambolana (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 10. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18812248 - 11. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776 - 12. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:ISBN:9788185042053 - 13. Outgoing r'ship
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FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
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FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788171360536