Phenylacetic Acid
PubChem CID: 999
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| Compound Synonyms | PHENYLACETIC ACID, 2-Phenylacetic acid, Benzeneacetic acid, 103-82-2, Phenylethanoic acid, Acetic acid, phenyl-, alpha-Toluic acid, Benzenacetic acid, phenylacetate, Benzylformic acid, Phenyllacetic acid, Benzylcarboxylic acid, Kyselina fenyloctova, Phenylacetic acid (natural), omega-Phenylacetic acid, FEMA No. 2878, PHENYL ACETIC ACID, .alpha.-Toluic acid, Kyselina fenyloctova [Czech], NSC 125718, CHEBI:30745, BRN 1099647, HSDB 5010, .omega.-Phenylacetic acid, AI3-08920, EINECS 203-148-6, UNII-ER5I1W795A, ER5I1W795A, DTXSID2021656, PHENYL-ACETIC ACID, MFCD00004313, NSC-125718, CHEMBL1044, DTXCID201656, EC 203-148-6, 4-09-00-01614 (Beilstein Handbook Reference), Benzeneacetate, NSC125718, 2-phenylethanoate, NCGC00159477-02, 1173020-54-6, 51146-16-8, ASTUGENAL COMPONENT PHENYLACETIC ACID, 17303-65-0, ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETIC ACID, ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETIC ACID, CAS-103-82-2, TROPICAMIDE IMPURITY D (EP IMPURITY), TROPICAMIDE IMPURITY D [EP IMPURITY], BENZYLPENICILLIN SODIUM IMPURITY B (EP IMPURITY), BENZYLPENICILLIN SODIUM IMPURITY B [EP IMPURITY], BENZYLPENICILLIN POTASSIUM IMPURITY B (EP IMPURITY), BENZYLPENICILLIN POTASSIUM IMPURITY B [EP IMPURITY], PROCAINE BENZYLPENICILLIN IMPURITY E (EP IMPURITY), PROCAINE BENZYLPENICILLIN IMPURITY E [EP IMPURITY], Phenylethanoate, Phenylessigsaure, w-Phenylacetate, phenylactic acid, a-Toluate, a-Toluic acid, Benzeneacetiic acid, omega-Phenylacetate, organic white solid, w-Phenylacetic acid, Phenylacetate, XIX, Phenylacetic Acid-d7, 2-phenyl-acetic acid, Phenylacetic acid, 99%, Phenyl-13C6-acetic acid, bmse000220, Epitope ID:116202, SCHEMBL1459, PHENYLACETIC ACID [MI], PHENYLACETIC ACID [FCC], PHENYLACETIC ACID [FHFI], PHENYLACETIC ACID [HSDB], BDBM16419, a-Tolylic acid, benzeneacetic acid, QCA53827, YWB02054, Phenylacetic acid_GurudeebanSatyavani, Tox21_113042, Tox21_200533, NSC139637, Phenylacetic acid, natural, >=99%, STK297835, Phenylacetic acid, analytical standard, AKOS000291351, Tox21_113042_1, DB09269, DL-0063, FP31793, NSC-139637, Phenylacetic acid, >=99%, FCC, FG, NCGC00159477-03, NCGC00159477-05, NCGC00258087-01, BP-11383, NCI60_000596, NCI60_002571, Phenylacetic acid, natural, >=99%, FG, DB-003759, DB-055176, NS00115879, Phenylacetic acid, plant cell culture tested, C07086, Q410842, 8727557E-AA75-49E9-8E5A-7A2412D71888, BENZYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY B { EP IMPURITY], InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10, 203-148-6, Tropicamide impurity D (Phenylacetic acid - Drug Precursor), European Pharmacopoeia (EP) Reference Standard |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC=O)Ccccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Phenylacetic acid, also known as phenylacetate or alpha-toluic acid, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenylacetic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Phenylacetic acid can be synthesized from acetic acid. Phenylacetic acid is also a parent compound for other transformation products, including but not limited to, hydratropic acid, 2,4,5-trihydroxyphenylacetic acid, and mandelamide. Phenylacetic acid is a sweet, civet, and floral tasting compound and can be found in a number of food items such as hyssop, cowpea, endive, and shea tree, which makes phenylacetic acid a potential biomarker for the consumption of these food products. Phenylacetic acid can be found primarily in most biofluids, including cerebrospinal fluid (CSF), saliva, feces, and blood. Phenylacetic acid exists in all living species, ranging from bacteria to humans. In humans, phenylacetic acid is involved in the phenylacetate metabolism. Moreover, phenylacetic acid is found to be associated with kidney disease and phenylketonuria. Phenylacetic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phenylacetic acid is a drug which is used for use as adjunctive therapy for the treatment of acute hyperammonemia and associated encephalopathy in patients with deficiencies in enzymes of the urea cycle. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P30838, P47895, P22309, P48448, P43353, P06239, P15121, P27169, O42713, n.a., P59534, Q16236 |
| Iupac Name | 2-phenylacetic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT41 |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLJVXDMOQOGPHL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -0.993 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.038 |
| Synonyms | 2-PHENYLACETIC ACID, 2-Phenylethanoic acid, alpha-Toluic acid, Benzeneacetic acid, Benzylformic acid, Omega-phenylacetic acid, PA, Phenylacetate, 2-PHENYLACETate, a-Toluate, a-Toluic acid, alpha-Toluate, Α-toluate, Α-toluic acid, Benzeneacetate, Benzylformate, Omega-phenylacetate, Phenylethanoate, W-Phenylacetate, W-Phenylacetic acid, Phenylacetic acid, potassium salt, Sodium phenylacetate, Phenylacetic acid, lithium salt, Phenylacetic acid, sodium salt, Phenylacetic acid, ammonium salt, Phenylacetic acid, calcium salt, Phenylacetic acid, cesium salt, Phenylacetic acid, mercury salt, Phenylacetic acid, rubidium salt, Phenylacetic acid, sodium salt , carboxy-(11)C-labeled CPD, PAA, ω-Phenylacetic acid, Phenylacetic acid, 2-phenylacetic acid, benzene acetic acid, benzeneacetic acid, phenylacetic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Phenylacetic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8844299999999996 |
| Inchi | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
| Smiles | C1=CC=C(C=C1)CC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
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