Showing Metabocard for (1R,2R)-1,2-dihydrobenzene-1,2-diol (BASm0000231)
Common Name | (1r,2r)-1,2-dihydrobenzene-1,2-diol |
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Description | Trans-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 Formula | C6H8O2 |
Average Mass | 112.12650 |
Monoisotopic Mass | 112.05243 |
IUPAC Name | (1R,2R)-cyclohexa-3,5-diene-1,2-diol |
Traditional Name | (1r,2r)-cyclohexa-3,5-diene-1,2-diol |
CAS Registry Number | 103302-38-1 |
SMILES | O[C@@H]1C=CC=C[C@H]1O |
InChI Identifier | InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 |
InChI Key | YDRSQRPHLBEPTP-PHDIDXHHSA-N |
CHEBI ID | CHEBI:10702 |
HMDB ID | HMDB0001164 |
State | Solid |
Water Solubility | 1.78e+02 g/l |
logP | -0.18 |
logS | 0.20 |
pKa (Strongest Acidic) | 13.47 |
pKa (Strongest Basic) | -3.34 |
Hydrogen Acceptor Count | 2 |
Hydrogen Donor Count | 2 |
Polar Surface Area | 40.46 Ų |
Rotatable Bond Count | 0 |
Physiological Charge | 0 |
Formal Charge | 0 |
Refractivity | 32.56 m³·mol⁻¹ |
Polarizability | 11.13 |