Common Name(1r,2r)-1,2-dihydrobenzene-1,2-diol
DescriptionTrans-1,2-Dihydrobenzene-1,2-diol is an intermediate in the metabolism of Prostaglandin and leukotriene. It is a substrate for Aldo-keto reductase family 1 member C3, Aldo-keto reductase family 1 member C4, Aldo-keto reductase family 1 member C2 and Aldo-keto reductase family 1 member C1.
Structure
Molecular FormulaC6H8O2
Average Mass112.12650
Monoisotopic Mass112.05243
IUPAC Name(1R,2R)-cyclohexa-3,5-diene-1,2-diol
Traditional Name(1r,2r)-cyclohexa-3,5-diene-1,2-diol
CAS Registry Number103302-38-1
SMILESO[C@@H]1C=CC=C[C@H]1O
InChI IdentifierInChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1
InChI KeyYDRSQRPHLBEPTP-PHDIDXHHSA-N
CHEBI IDCHEBI:10702
HMDB IDHMDB0001164
StateSolid
Water Solubility1.78e+02 g/l
logP-0.18
logS0.20
pKa (Strongest Acidic)13.47
pKa (Strongest Basic)-3.34
Hydrogen Acceptor Count2
Hydrogen Donor Count2
Polar Surface Area40.46 Ų
Rotatable Bond Count0
Physiological Charge0
Formal Charge0
Refractivity32.56 m³·mol⁻¹
Polarizability11.13

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