Identification
- Generic Name
- p-Chlorobenzoic acid
- DrugBank Accession Number
- DB03728
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for p-Chlorobenzoic acid (DB03728)
- Weight
- Average: 156.566
Monoisotopic: 155.997807111 - Chemical Formula
- C7H5ClO2
- Synonyms
- 4-chlorobenzoic acid
- Chlorodracylic acid
- External IDs
- NSC-32738
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U4-chlorobenzoyl CoA ligase Not Available Alcaligenes sp. AL3007 - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Halobenzoic acids
- Alternative Parents
- 4-halobenzoic acids / Benzoic acids / Benzoyl derivatives / Chlorobenzenes / Aryl chlorides / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organochlorides / Organic oxides show 1 more
- Substituents
- 4-halobenzoic acid / 4-halobenzoic acid or derivatives / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene show 9 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- monochlorobenzoic acid (CHEBI:30747)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- IC7888DF4L
- CAS number
- 74-11-3
- InChI Key
- XRHGYUZYPHTUJZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- IUPAC Name
- 4-chlorobenzoic acid
- SMILES
- OC(=O)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C02370
- PubChem Compound
- 6318
- PubChem Substance
- 46508956
- ChemSpider
- 6079
- BindingDB
- 50405318
- ChEBI
- 30747
- ChEMBL
- CHEMBL618
- ZINC
- ZINC000000156865
- PDBe Ligand
- 174
- Wikipedia
- 4-Chlorobenzoic_acid
- PDB Entries
- 1t5d / 3dlp / 7tzw
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 243 °C PhysProp water solubility 72 mg/L (at 25 °C) STEPHEN,H & STEPHEN,T (1963) logP 2.65 HANSCH,C ET AL. (1995) logS -3.31 ADME Research, USCD pKa 3.98 (at 25 °C) PEARCE,PJ & SIMKINS,RJJ (1968) - Predicted Properties
Property Value Source Water Solubility 1.1 mg/mL ALOGPS logP 2.22 ALOGPS logP 2.23 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.07 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.12 m3·mol-1 Chemaxon Polarizability 14.26 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9896 Blood Brain Barrier + 0.9719 Caco-2 permeable + 0.8776 P-glycoprotein substrate Non-substrate 0.8592 P-glycoprotein inhibitor I Non-inhibitor 0.9931 P-glycoprotein inhibitor II Non-inhibitor 0.9959 Renal organic cation transporter Non-inhibitor 0.9134 CYP450 2C9 substrate Non-substrate 0.8068 CYP450 2D6 substrate Non-substrate 0.9432 CYP450 3A4 substrate Non-substrate 0.768 CYP450 1A2 substrate Non-inhibitor 0.5302 CYP450 2C9 inhibitor Non-inhibitor 0.8216 CYP450 2D6 inhibitor Non-inhibitor 0.925 CYP450 2C19 inhibitor Non-inhibitor 0.8698 CYP450 3A4 inhibitor Non-inhibitor 0.948 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9819 Ames test Non AMES toxic 0.9777 Carcinogenicity Non-carcinogens 0.5509 Biodegradation Not ready biodegradable 0.6629 Rat acute toxicity 2.2812 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.96 hERG inhibition (predictor II) Non-inhibitor 0.9814
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.7387143 predictedDarkChem Lite v0.1.0 [M-H]- 128.66179 predictedDeepCCS 1.0 (2019) [M+H]+ 131.93222 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.33693 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Alcaligenes sp. AL3007
- Pharmacological action
- Unknown
- General Function
- Nucleotide binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q8GN86
- Uniprot Name
- 4-chlorobenzoyl CoA ligase
- Molecular Weight
- 54319.855 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52