4-Hydroxymandelonitrile
PubChem CID: 166768
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| Compound Synonyms | 4-Hydroxymandelonitrile, 13093-65-7, 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile, DL-4-Hydroxymandelonitrile, p-hydroxymandelonitrile, para-Hydroxymandelonitrile, 6851-36-1, alpha,4-Dihydroxybenzeneacetonitrile, Benzeneacetonitrile, alpha,4-dihydroxy-, hydroxy(4-hydroxyphenyl)acetonitrile, CHEBI:18115, 4-hydroxybenzaldehyde cyanonhydrin, MFCD00056685, SCHEMBL467691, a,4-Dihydroxybenzeneacetonitrile, DTXSID20926975, HOOOPXDSCKBLFG-UHFFFAOYSA-N, AKOS009158891, DL-alpha,4-Dihydroxyphenylacetonitrile, SB84094, AS-62213, DB-230526, CS-0444277, H0563, C00650, D90902, Hydroxy(4-hydroxyphenyl)acetonitrile, AldrichCPR, Q27102830 |
|---|---|
| Topological Polar Surface Area | 64.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | HOOOPXDSCKBLFG-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile, (2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile, 4-hydroxymandelonitrile, alpha,4-Dihydroxybenzeneacetonitrile, hydroxy(4-hydroxyphenyl)acetonitrile, Para-hydroxymandelonitrile |
| Heavy Atom Count | 11.0 |
| Compound Name | 4-Hydroxymandelonitrile |
| Description | 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. |
| Exact Mass | 149.048 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 149.048 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 149.15 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile |
| Total Atom Stereocenter Count | 1.0 |
| Nih Violation | True |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H |
| Smiles | C1=CC(=CC=C1C(C#N)O)O |
| Xlogp | 0.7 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C8H7NO2 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all