Benzoic acid, ion(1-)
PubChem CID: 242
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | benzoate, 766-76-7, benzoic acid anion, Benzoic acid, ion(1-), Phenylformate, benzoate anion, Benzeneformate, Tennplas, Benzenemethanoate, Phenylcarboxylate, Benzenecarboxylate, Retarded BA, Oracyclic acid, benzene-carboxylate, Benzene formic acid, Phenyl carboxylic acid, GTPL4565, DTXSID4043771, BDBM36181, CHEBI:16150, STL483236, NCGC00247905-01, Q27075054 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-]C=O)cccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Benzoate, also known as benzoic acid or benzenecarboxylate, is a member of the class of compounds known as benzoic acids. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoate is soluble (in water) and a weakly acidic compound (based on its pKa). Benzoate can be found in a number of food items such as malus (crab apple), broccoli, pepper (c. annuum), and corn salad, which makes benzoate a potential biomarker for the consumption of these food products. Benzoic acid , C7H6O2 (or C6H5COOH), is a colorless crystalline solid and a simple aromatic carboxylic acid. The name is derived from gum benzoin, which was for a long time its only known source. Benzoic acid occurs naturally in many plants and serves as an intermediate in the biosynthesis of many secondary metabolites. Salts of benzoic acid are used as food preservatives and benzoic acid is an important precursor for the industrial synthesis of many other organic substances. The salts and esters of benzoic acid are known as benzoates . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H5O2- |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WPYMKLBDIGXBTP-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Benzenecarboxylate, Benzeneformate, Benzenemethanoate, Benzoate anion, Benzoic acid, ion(1-), Phenylcarboxylate, Phenylformate, Benzenecarboxylic acid, Benzeneformic acid, Benzenemethanoic acid, Benzoic acid anion, Benzoate, ion(1-), Phenylcarboxylic acid, Phenylformic acid, Benzoic acid, Acids, benzoic, Benzoates, Benzoic acids, benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)[O-] |
| Compound Name | Benzoic acid, ion(1-) |
| Kingdom | Organic compounds |
| Exact Mass | 121.029 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 121.029 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 121.11 |
| 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 |
| Inchi | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 |
| Smiles | C1=CC=C(C=C1)C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acids |
- 1. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Rosa Alba (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Wrightia Tinctoria (Plant) Rel Props:Reference:ISBN:9788172361150