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3-Chlorobenzoic Acid

PubChem CID: 447

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Compound Synonyms 3-chlorobenzoic acid, 535-80-8, m-chlorobenzoic acid, Benzoic acid, 3-chloro-, Benzoic acid, m-chloro-, 3-chloro-benzoic acid, Acido m-clorobenzoico, MFCD00002491, CCRIS 5992, HSDB 6018, NSC 8443, EINECS 208-618-4, UNII-02UOJ7064K, BRN 0907218, DTXSID9024770, CHEBI:49410, AI3-17210, meta-chlorobenzoic acid, NSC-8443, CHEMBL20563, CHLOROBENZOIC ACID, M-, DTXCID904770, 3-chlorobenzoicacid, M-CHLOROBENZOIC ACID [MI], 02UOJ7064K, M-CHLOROBENZOIC ACID [HSDB], 3-CHLOROBENZOIC ACID [USP-RS], MCBA, 3-CHLOROBENZOIC ACID (USP-RS), Acido m-clorobenzoico [Italian], 3-cholro-benzoate, 3chlorobenzoic acid, Acido mclorobenzoico, Benzoic acid, mchloro, m-chloro benzoic acid, 3-chloro benzoic acid, 3-cholro-benzoic acid, Benzoic acid, 3chloro, m-ClC6H4COOH, meta-chloro benzoic acid, SCHEMBL38766, NSC8443, STR04527, Tox21_200325, AC7860, BDBM50405324, STK397808, AKOS000118819, FC20193, PS-3374, m-Chlorobenzoic acid, NIST SRM 2144, NCGC00091317-01, NCGC00091317-02, NCGC00257879-01, CAS-535-80-8, SY001122, DB-015999, CS-0015123, NS00015699, EN300-19504, 3-Chlorobenzoic acid, ReagentPlus(R), >=99%, A23170, AQ-344/40293172, Q2823210, SR-03000001160-1, 3-Chlorobenzoic acid, Vetec(TM) reagent grade, 98%, F3377-0164, Z104474062, 3-Chlorobenzoic acid, United States Pharmacopeia (USP) Reference Standard, 3-Chlorobenzoic acid, Pharmaceutical Secondary Standard, Certified Reference Material, 800-980-7
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 10.0
Description m-Chlorobenzoic acid is a metabolic byproduct of the drug bupropion. Bupropion is sold as Wellbutrin, or Zyban and is an atypical antidepressant that acts as a norepinephrine and dopamine reuptake inhibitor, and nicotinic antagonist. In 2007 it was the fourth-most prescribed antidepressant in the United States retail market, with 20.184 million retail prescriptions. [HMDB]
Isotope Atom Count 0.0
Molecular Complexity 136.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P51580, P51449
Iupac Name 3-chlorobenzoic acid
Prediction Hob 1.0
Class Benzene and substituted derivatives
Target Id NPT2230
Xlogp 2.7
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Molecular Formula C7H5ClO2
Prediction Swissadme 0.0
Inchi Key LULAYUGMBFYYEX-UHFFFAOYSA-N
Fcsp3 0.0
Logs -2.571
Rotatable Bond Count 1.0
State Solid
Logd 1.88
Synonyms 3-cholro-benzoate, 3-cholro-benzoic acid, m-chlorobenzoate, m-chlorobenzoic acid
Substituent Name Halobenzoic acid, 3-halobenzoic acid, Benzoic acid, Benzyl alcohol, Benzoyl, Halobenzene, Chlorobenzene, Aryl halide, Aryl chloride, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Organochloride, Organohalogen compound, Carbonyl group, Aromatic homomonocyclic compound
Compound Name 3-Chlorobenzoic Acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 155.998
Formal Charge 0.0
Monoisotopic Mass 155.998
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 156.56
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.8771216
Inchi InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Smiles C1=CC(=CC(=C1)Cl)C(=O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0