pentabromobenzoic acid (CED0000149)

Record Information

Version

1.0

Creation Date

2016-06-03 11:04:42 UTC

Update Date

2026-03-26 22:56:40 UTC

Accession Number

CHEM043587

Identification

Common Name

pentabromobenzoic acid

Class

Small Molecule

Description

Pentabromobenzoic acid (C7HBr5O2) is a benzenoid. Pentabromobenzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 516.60 g/mol, pentabromobenzoic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pentabromobenzoate	Generator

Chemical Formula

C₇HBr₅O₂

Average Molecular Mass

516.603 g/mol

Monoisotopic Mass

511.589 g/mol

CAS Registry Number

22230-43-9

IUPAC Name

pentabromobenzoic acid

Traditional Name

pentabromobenzoic acid

SMILES

OC(=O)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

InChI Identifier

InChI=1S/C7HBr5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

InChI Key

DWSGWKLIVYONLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Halobenzoic acid
4-halobenzoic acid
3-halobenzoic acid
2-halobenzoic acid
4-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoic acid
1-carboxy-2-haloaromatic compound
Benzoyl
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Vinylogous halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organobromide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.77	ALOGPS
logP	5.47	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.08	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	71.43 m³·mol⁻¹	ChemAxon
Polarizability	28.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dl-0000890000-58962eff8daba9bd2ca6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000930000-0973c31f50cafbda1fa3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000900000-0631425ed23533a354b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-0000970000-755c28c5507ef627f13b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000190000-8137a768208f73658480	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000910000-3aad131715ee4a7a1f11	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	11.1324
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1174.36
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1244.11
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1783.6
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1498.68
Click to view 3D structure	Metallo beta-lactamase	Q6TUJ4	Pseudomonas aeruginosa	Predicted (SEA)	33.4752
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	1133.48
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	849.024
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	775.378
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	81.7417
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	4214.83
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	1514.32
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1514.32
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	33.7087
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	202.252
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	77.5378
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	4887.53
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	500.726
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	1463.49
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	989.308
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	4182.22
Click to view 3D structure	Beta-lactamase	Q44079	Aeromonas hydrophila	Predicted (SEA)	91.395
Click to view 3D structure	Isocitrate lyase	Q9P8Q7	Candida albicans	Predicted (SEA)	12.4559
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	1025.35
Click to view 3D structure	Metallo-beta-lactamase IMP-1	P52699	Serratia marcescens	Predicted (SEA)	99.4913