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Catechol

PubChem CID: 289

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Compound Synonyms pyrocatechol, catechol, 120-80-9, 1,2-dihydroxybenzene, 1,2-benzenediol, benzene-1,2-diol, pyrocatechin, 2-hydroxyphenol, o-Benzenediol, o-Dihydroxybenzene, o-Dioxybenzene, o-Hydroquinone, o-Hydroxyphenol, Phthalhydroquinone, Pyrocatechine, o-Phenylenediol, Oxyphenic acid, Fouramine PCH, benzenediol, Durafur developer C, Pelagol Grey C, Catechin (phenol), Fourrine 68, Benzene, o-dihydroxy-, Catechol (phenol), o-Diphenol, C.I. Oxidation Base 26, Pyrokatechin, Pyrokatechol, Katechol, ortho-Dihydroxybenzene, NCI-C55856, NSC 1573, C.I. 76500, MFCD00002188, Catechol-pyrocatechol, 12385-08-9, DTXSID3020257, LF3AJ089DQ, CHEMBL280998, CHEBI:18135, NSC-1573, ortho-Hydroxyphenol, CAQ, 1,?2-?Benzenediol, ortho-Benzenediol, ortho-Dioxybenzene, ortho-Hydroquinone, Katechol [Czech], ortho-Phenylenediol, Pyrocatechinic acid, 26982-53-6, DTXCID30257, Pyrokatechin [Czech], Pyrokatechol [Czech], Benzene-1,2-diol (Pyrocatechol), CI Oxidation Base 26, Phthalic alcohol, CAS-120-80-9, SMR000326660, CCRIS 741, HSDB 1436, EINECS 204-427-5, UNII-LF3AJ089DQ, BRN 0471401, Oxyphenate, CI 76500, Kachin, ortho-diphenol, benzene diol, ortho-Quinol, AI3-03995, 4oow, alpha-hydroxyphenol, o-dihydroxy-benzene, 1,a2-aBenzenediol, phenol derivative, 2, 3fw4, 4k7i, CATECHOL [HSDB], CATECHOL [IARC], Pyrocatechol, >=99%, CATECHOL [VANDF], Lopac-C-9510, PYROCATECHOL [MI], WLN: QR BQ, bmse000385, EC 204-427-5, 1,2-Dihydroxybenzene, XI, 1,2-Benzenediol, Catechol, Lopac0_000280, SCHEMBL18351, MLS002153385, MLS002303022, BIDD:ER0327, Pyrocatechinic acidPyrocatechol, Pyrocatechol, p.a., 99.0%, BDBM26188, Durafur Developer CFouramine PCH, NSC1573, HMS2233A17, HMS3260H22, HMS3373K16, DEA96358, Tox21_202317, Tox21_300153, Tox21_500280, s6305, STK398651, AKOS000119002, CCG-204375, DB02232, FC19837, LP00280, SDCCGSBI-0050268.P002, NCGC00015283-01, NCGC00015283-02, NCGC00015283-03, NCGC00015283-04, NCGC00015283-05, NCGC00015283-06, NCGC00015283-07, NCGC00015283-08, NCGC00015283-10, NCGC00091262-01, NCGC00091262-02, NCGC00091262-03, NCGC00253952-01, NCGC00259866-01, NCGC00260965-01, AC-34196, BP-21156, BS-20054, Catechol (Pyrocatechol, Benzene-1,2-diol), DB-003770, C.I.-76500, EU-0100280, NS00007130, P0317, P0567, EN300-19426, C 9510, C00090, C01785, D91943, 1,2-Dihydroxybenzene, ReagentPlus(R), >=99%, Pyrocatechol, purified by sublimation, >=99.5%, 1,2-Benzenediol, Pyrocatechol, 1,2-Dihydroxybenzene, A804599, AB-131/40235236, Q282440, SR-01000075791, SR-01000075791-1, 1,2-Dihydroxybenzene 1000 microg/mL in Dichloromethane, F0001-0332, Pyrocatechol, certified reference material, TraceCERT(R), Z104473810, InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8, Pyrocatechol, plant cell culture tested, BioReagent, >=99%, powder, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-
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 Occcccc6O
Heavy Atom Count 8.0
Classyfire Class Phenols
Description Constituent of variety foodstuffs especies coffee, cocoa, bread crust, roasted malt and beer, Isolated from various plant sources and by hydrolysis of tannins (CCD). 1,2-Benzenediol is found in many foods, some of which are chervil, black raspberry, swede, and wasabi.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzenediols
Isotope Atom Count 0.0
Molecular Complexity 62.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id P50224, Q9UQ10, Q8WZ04
Uniprot Id P17516, P21964, P50224, P42330, Q04828, P52895, P22309, Q9UQ10, Q8WZ04, P47989, P07639, P54300, P00915, P00918, Q99N23, P07451, P22748, P35218, Q9Y2D0, P23280, P43166, Q16790, O43570, Q9ULX7, Q9D6N1, n.a., P02545, P19838, P46063, Q99714, B2RXH2, P51151, Q16637, P42345, Q9NUW8, P10636, P0A6C1, Q16665, P00352, Q962Y6, Q01453, P16050, Q9Y468, P00811, P27695, O15118, P54132, P15428, P40225, P08684, P06746, O75496, P14780, P03956, P08254, P15917, P22894, P08253, O42713, P29477, P09917, Q16236, O75164, Q99549, O89049, Q96KQ7, O15648, P83916, P07378, O15296, P39748, Q2PCB5, Q99700, P03372, Q9UNA4, P49798, Q9Y253, P37231, Q9UBT6, Q96RI1, P04150, P12530, P00533, P06241, Q3SZX4, P11021, O94925, Q9HC16, Q13526, P10145, P51449, O75874, P14902, Q03431, P42336, Q00987, Q2KJ64, P10275, P04792, Q03181, P05412
Iupac Name benzene-1,2-diol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT947, NPT233, NPT1146, NPT1062, NPT1143, NPT1144, NPT1063, NPT955, NPT948, NPT949, NPT954, NPT483, NPT163, NPT47, NPT149, NPT48, NPT537, NPT93, NPT940, NPT50, NPT51, NPT211, NPT94, NPT796, NPT792, NPT864, NPT49, NPT538, NPT58, NPT151, NPT96, NPT109, NPT59, NPT10, NPT280, NPT285, NPT14, NPT1444
Xlogp 0.9
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 YCIMNLLNPGFGHC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs 0.369
Rotatable Bond Count 0.0
State Solid
Logd 1.002
Synonyms 1,2-Dihydroxybenzene, 2-Hydroxyphenol, a-Hydroxyphenol, alpha-Hydroxyphenol, Brenzcatechin, Catechin (obsol.)?, Catechol, Catechol?, Durafur developer C, Fouramine PCH, Fourrine 68, o-Benzenediol, o-Dihydroxybenzene, o-Dioxybenzene, o-Hydroquinone, o-Hydroxyphenol, o-Phenylenediol, Oxyphenate, Oxyphenic acid, Pelagol grey C, Phthalhydroquinone, Phthalic alcohol, Pyrocatechin, Pyrocatechine, Pyrocatechol, Pyrocatechol, 8CI, α-hydroxyphenol, 1,2-Benzenediol, O-Benzenediol, O-Hydroxyphenol, Α-hydroxyphenol, O-Dihydroxybenzene, O-Dioxybenzene, O-Hydroquinone, O-Phenylenediol, 1,3-Dihydroxybenzene, Catechol dipotassium salt, Catechol, 14C-labeled CPD, Catechol sodium salt, Benzene-1,2-diol, 1,2-Hydroxybenzene, (+)-catechol, (+)-pyrocatechol, (+)catechol, catechol, catechol(pyrocatechin), pyrocatechol
Substituent Name 1,2-diphenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound
Esol Class Very soluble
Functional Groups cO
Compound Name Catechol
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 -1.6320943999999997
Inchi InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Smiles C1=CC=C(C(=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 Catechols

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