3-(bromomethyl)-2-chloro-4-methylsulfonylbenzoic acid (CED0316145)

Record Information
Version1.0
Creation Date2026-09-01 17:17:52 UTC
Update Date2026-09-01 17:17:52 UTC
Accession NumberCHEM362109
Identification
Common Name3-(bromomethyl)-2-chloro-4-methylsulfonylbenzoic acid
ClassSmall Molecule
Description
3-(bromomethyl)-2-chloro-4-methylsulfonylbenzoic acid is a chemical compound with the formula C9H8BrClO4S. It has an average molecular weight of 327.58 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H8BrClO4S
Average Molecular MassNot Available
Monoisotopic Mass325.902 g/mol
CAS Registry Number120100-05-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)Cl)CBr
InChI IdentifierInChI=1S/C9H8BrClO4S/c1-16(14,15)7-3-2-5(9(12)13)8(11)6(7)4-10/h2-3H,4H2,1H3,(H,12,13)
InChI KeyPKZUZWMYIHLRRA-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2019.0Log mg/kg[1100:3600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGlycerol-3-phosphate acyltransferase 1, mitochondrialQ61586Mus musculusPredicted (SEA)13.935
Click to view 3D structureAquaporin-4P47863Rattus norvegicusPredicted (SEA)7.23998
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)926.25
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)639.687
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)762.144
3-hydroxyanthranilate 3,4-dioxygenase structureClick to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46952HumansPredicted (SEA)1.01204
Click to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46953Rattus norvegicusPredicted (SEA)1.01204
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)11.5995
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)803.56
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)561.994
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)289.21
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)422.254
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)305.013
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)444.986
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)413.302
histidine kinase structureClick to view 3D structurehistidine kinaseO32393Arthrospira platensisPredicted (SEA)0.311397
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)20.1629
Click to view 3D structureAcetolactate synthaseQ8S3J0Bromus tectorumPredicted (SEA)32.6967
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)37.4455
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)815.938
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)288.898
Chloride channel protein 2 structureClick to view 3D structureChloride channel protein 2P51788HumansPredicted (SEA)10.5096
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)210.115
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)19.618
Click to view 3D structureProline--tRNA ligase, cytoplasmicP78600Candida albicansPredicted (SEA)25.2231
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available