Hydroxyacetone
PubChem CID: 8299
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| Compound Synonyms | Hydroxyacetone, 116-09-6, Acetol, 1-hydroxypropan-2-one, 2-Propanone, 1-hydroxy-, Acetone alcohol, 1-Hydroxy-2-propanone, 1-Hydroxyacetone, Acetylmethanol, ACETYLCARBINOL, 2-Oxopropanol, Methanol, acetyl-, Hydroxypropanone, Hydroxy-2-propanone, Acetol (VAN), Pyruvinalcohol, Pyruvic alcohol, 2-Ketopropyl alcohol, Methylketol, monohydroxyacetone, EINECS 204-124-8, hydroxypropan-2-one, NSC 102497, UNII-7I7YM0835W, BRN 0605368, AI3-37788, 7I7YM0835W, 1-hydroxy-propan-2-one, ACETOL [MI], MFCD00004669, CH3C(O)CH2OH, NSC-102497, DTXSID8051590, FEMA NO. 4462, CHEBI:27957, XLSMFKSTNGKWQX-UHFFFAOYSA-, Hydroxymethyl methyl ketone, hydroxy acetone, hydroxy-acetone, 1Hydroxyacetone, 2Oxopropanol, hydroxyl acetone, hydroxyl-acetone, Hydroxy2propanone, 2-proponol, Methanol, acetyl, 1Hydroxy2propanone, 1-Hydroxyacetone #, 2Propanone, 1hydroxy, 1-Hydroxy-2-acetone, 1-oxidanylpropan-2-one, CH3COCH2OH, WLN: Q1V1, Hydroxyacetone, >=95%, FG, DTXCID2030142, HY-Y1366, BBL011436, NSC102497, STL146544, AKOS000269101, s12357, DB-003685, CS-0017823, H0388, NS00020257, EN300-20541, C05235, A803556, Q20236702, F0001-0286, Hydroxyacetone contains =500 ppm sodium carbonate as stabilizer, Hydroxyacetone, contains <=500 ppm sodium carbonate as stabilizer, technical grade, 90% |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CC=O)CO |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in beer, tobacco and honey Hydroxyacetone is an intermediate in glycine, serine and threonine metabolism (KEGG: C05235). It is generated from methylglyoxal via the oxidoreductases [EC 1.1.1.-]. 1-Hydroxy-2-propanone is found in many foods, some of which are peach, sparkleberry, borage, and ostrich fern. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 40.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | Q8NBN7 |
| Uniprot Id | Q8NBN7 |
| Iupac Name | 1-hydroxypropan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLSMFKSTNGKWQX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.883 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | -1.45 |
| Synonyms | 1-Hydroxyacetone, 1-hydroxypropan-2-one, 2-Ketopropyl alcohol, 2-Oxopropanol, 2-Propanone, 1-hydroxy-, Acetol, Acetol (van), ACETOL, 50% SOLN, Acetone alcohol, Acetonyl alcohol, Acetylcarbinol, Acetylmethanol, CH3C(O)CH2OH, Hydroxy-2-propanone, Hydroxyacetone, Hydroxyacetone (acetol), Hydroxymethyl methyl ketone, hydroxypropan-2-one, Hydroxypropanone, Methanol, acetyl-, Methylketol, Pyruvic alcohol, Pyruvinalcohol, 1-Hydroxy-2-propanone, 1-Hydroxy-2-acetone, alpha-Hydroxyacetone, Α-hydroxyacetone, 1-hydroxy-2-propanone, 1-hydroxypropan-2-one, acetol, hydroxyacetone |
| Substituent Name | Alpha-hydroxy ketone, Hydrocarbon derivative, Primary alcohol, Alcohol, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Hydroxyacetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 74.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 74.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 74.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.21401019999999998 |
| Inchi | InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 |
| Smiles | CC(=O)CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-hydroxy ketones |
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