benzene-1,2,3-triol

C12H12O6 — CID 87074018

IUPACbenzene-1,2,3-triol
SMILESOc1cccc(O)c1O.Oc1cccc(O)c1O
InChIInChI=1S/2C6H6O3/c2*7-4-2-1-3-5(8)6(4)9/h2*1-3,7-9H
InChIKeyOUZAIHKUAVMAKS-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.61
Rot. Bonds

About benzene-1,2,3-triol

benzene-1,2,3-triol (PubChem CID 87074018) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is benzene-1,2,3-triol.

Molecular Properties

Compound Namebenzene-1,2,3-triol
PubChem CID87074018
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namebenzene-1,2,3-triol
SMILESOc1cccc(O)c1O.Oc1cccc(O)c1O
InChIInChI=1S/2C6H6O3/c2*7-4-2-1-3-5(8)6(4)9/h2*1-3,7-9H
InChIKeyOUZAIHKUAVMAKS-UHFFFAOYSA-N
XLogP1.61
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.22
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2,3-triol;bismuthane
CID 174447840
benzene-1,2,3-triol;naphthalene
CID 157155506
potassium;sodium;benzene-1,2,3-triol;hydride;titanium
CID 174751088
benzene-1,2,3-triol;sulfuric acid
CID 121350878
benzene-1,2,3-triol;1,2-xylene
CID 175355365
benzene-1,2-diol;bis(benzene-1,3-diol);benzene-1,2,3-triol
CID 160586828
benzene-1,2,3-triol;[3,5-bis(hydroxymethyl)phenyl]methanol
CID 175357247
3-[2-(2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
CID 59253869
3-methylbenzene-1,2-diol
CID 135381405
3-chlorobenzene-1,2-diol;hydroiodide
CID 70006724
3-(2,3-dihydroxyphenoxy)peroxybenzene-1,2-diol
CID 87861807
CID 175450687
CID 175450687

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol?
The IUPAC name of benzene-1,2,3-triol (CID 87074018) is benzene-1,2,3-triol.
What is the SMILES notation for benzene-1,2,3-triol?
The canonical SMILES for benzene-1,2,3-triol is Oc1cccc(O)c1O.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol?
The InChIKey is OUZAIHKUAVMAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O3/c2*7-4-2-1-3-5(8)6(4)9/h2*1-3,7-9H.
What are the key properties of benzene-1,2,3-triol?
benzene-1,2,3-triol has a molecular weight of 252.22 g/mol, XLogP of 1.61, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol is sourced from PubChem (CID 87074018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).