1.0 2010-04-08 22:05:08 UTC 2025-11-18 22:33:18 UTC FDB001861 p-Hydroxymandelonitrile Trans-2,3-dehydroacyl-coa, also known as alpha,4-dihydroxybenzeneacetonitrile or para-hydroxymandelonitrile, is a member of the class of compounds known as 1-hydroxy-2-unsubstituted benzenoids. 1-hydroxy-2-unsubstituted benzenoids are phenols that a unsubstituted at the 2-position. Trans-2,3-dehydroacyl-coa is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-2,3-dehydroacyl-coa can be found in sorghum, which makes trans-2,3-dehydroacyl-coa a potential biomarker for the consumption of this food product. Trans-2,3-dehydroacyl-coa may be a unique E.coli metabolite. (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile (2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile 4-hydroxymandelonitrile alpha,4-Dihydroxybenzeneacetonitrile hydroxy(4-hydroxyphenyl)acetonitrile Para-hydroxymandelonitrile C8H7NO2 149.1467 149.047678473 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile p-hydroxymandelonitrile 13093-65-7 OC(C#N)C1=CC=C(O)C=C1 InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H HOOOPXDSCKBLFG-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 1-hydroxy-2-unsubstituted benzenoids Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic homomonocyclic compounds Alpha-hydroxynitriles Aromatic alcohols Benzene and substituted derivatives Cyanohydrins Hydrocarbon derivatives Organopnictogen compounds Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha-hydroxynitrile Aromatic alcohol Aromatic homomonocyclic compound Carbonitrile Cyanohydrin Hydrocarbon derivative Monocyclic benzene moiety Nitrile Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol an aromatic <i>S</i>-hydroxynitrile phenols logp 0.73 ALOGPS logs -1.25 ALOGPS solubility 8.37e+00 g/l ALOGPS logp 0.65 ChemAxon pka_strongest_acidic 9.46 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile ChemAxon average_mass 149.1467 ChemAxon mono_mass 149.047678473 ChemAxon smiles OC(C#N)C1=CC=C(O)C=C1 ChemAxon formula C8H7NO2 ChemAxon inchi InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H ChemAxon inchikey HOOOPXDSCKBLFG-UHFFFAOYSA-N ChemAxon polar_surface_area 64.25 ChemAxon refractivity 39.66 ChemAxon polarizability 14.53 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 23573 Specdb::MsMs 23574 Specdb::MsMs 23575 Specdb::MsMs 30371 Specdb::MsMs 30372 Specdb::MsMs 30373 Specdb::CMs 85867 Specdb::NmrOneD 266688 Specdb::NmrOneD 266689 Specdb::NmrOneD 266690 Specdb::NmrOneD 266691 Specdb::NmrOneD 266692 Specdb::NmrOneD 266693 Specdb::NmrOneD 266694 Specdb::NmrOneD 266695 Specdb::NmrOneD 266696 Specdb::NmrOneD 266697 Specdb::NmrOneD 266698 Specdb::NmrOneD 266699 Specdb::NmrOneD 266700 Specdb::NmrOneD 266701 Specdb::NmrOneD 266702 Specdb::NmrOneD 266703 Specdb::NmrOneD 266704 Specdb::NmrOneD 266705 Specdb::NmrOneD 266706 Specdb::NmrOneD 266707 Sorghum Type 1 specific Sorghum bicolor 4558