Tribromophthalic acid (CED0000154)

Record Information

Version

1.0

Creation Date

2016-06-03 11:05:23 UTC

Update Date

2026-03-27 01:22:30 UTC

SynCED ID

CED0000154

Secondary Accession Numbers

CHEM043601

Identification

Common Name

Tribromophthalic acid

Class

Small Molecule

Description

Tribromophthalic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C8H3Br3O4 and an average molecular weight of 402.82 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Tribromobenzene-1,2-dicarboxylate	Generator

Chemical Formula

C₈H₃Br₃O₄

Average Molecular Mass

402.820 g/mol

Monoisotopic Mass

399.758 g/mol

CAS Registry Number

92766-08-0

IUPAC Name

3,4,5-tribromobenzene-1,2-dicarboxylic acid

Traditional Name

3,4,5-tribromobenzene-1,2-dicarboxylic acid

SMILES

OC(=O)C1=CC(Br)=C(Br)C(Br)=C1C(O)=O

InChI Identifier

InChI=1S/C8H3Br3O4/c9-3-1-2(7(12)13)4(8(14)15)6(11)5(3)10/h1H,(H,12,13)(H,14,15)

InChI Key

QESKOPIDDXNYFS-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
Dicarboxylic acid or derivatives
Vinylogous halide
Carboxylic acid derivative
Carboxylic acid
Organobromide
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
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	0.022 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.44 m³·mol⁻¹	ChemAxon
Polarizability	24.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-0009400000-6fe2c952ed44416dcec0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009100000-ccd5f289a35db2f3d51b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-5a7c9e2187c9d64472c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6t-0009000000-2220fe9855e95c512e38	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0009000000-a2abc59398716026c5a2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w29-0009000000-bfba307f1c6cda27ff23	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2560.0 Log mg/kg [1400:4600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.297 Low confidence Statistical Significance 4.70e-04 Supporting Reference Compounds 1 E-value 3.65891
Click to view 3D structure	HTH-type transcriptional regulator MgrA	P0C1S0	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 8.00e-04 Supporting Reference Compounds 1 E-value 6.22794
Click to view 3D structure	Metallo beta-lactamase	Q6TUJ4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.282 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.297 Low confidence Statistical Significance 0.0882 Supporting Reference Compounds 472 E-value 686.319
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.297 Low confidence Statistical Significance 0.0603 Supporting Reference Compounds 332 E-value 469.586
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.297 Low confidence Statistical Significance 0.0726 Supporting Reference Compounds 407 E-value 565.497
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.297 Low confidence Statistical Significance 0.0814 Supporting Reference Compounds 372 E-value 633.459
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.297 Low confidence Statistical Significance 0.0488 Supporting Reference Compounds 242 E-value 379.904
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.297 Low confidence Statistical Significance 0.0374 Supporting Reference Compounds 172 E-value 291.078
Click to view 3D structure	Isocitrate lyase	Q9P8Q7	Candida albicans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.297 Low confidence Statistical Significance 0.0442 Supporting Reference Compounds 165 E-value 343.86
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.394 Statistical Significance 0.3315 Supporting Reference Compounds 1130 E-value 2580.78
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.297 Low confidence Statistical Significance 0.0411 Supporting Reference Compounds 193 E-value 320.116
Click to view 3D structure	Advanced glycosylation end product-specific receptor	Q63495	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.1445
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.297 Low confidence Statistical Significance 0.0382 Supporting Reference Compounds 157 E-value 297.228
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.297 Low confidence Statistical Significance 0.0187 Supporting Reference Compounds 70 E-value 145.5
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.0226 Supporting Reference Compounds 78 E-value 175.939
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.297 Low confidence Statistical Significance 0.0218 Supporting Reference Compounds 64 E-value 169.711
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.297 Low confidence Statistical Significance 0.04 Supporting Reference Compounds 151 E-value 311.085
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.29 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 12 E-value 29.6606
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.243 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 1 E-value 26.7801
Click to view 3D structure	Proline--tRNA ligase, cytoplasmic	P78600	Candida albicans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.24 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 1 E-value 26.0016
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.238 Low confidence Statistical Significance 0.0187 Supporting Reference Compounds 1 E-value 145.344
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.294 Low confidence Statistical Significance 0.1422 Supporting Reference Compounds 201 E-value 1106.78
Click to view 3D structure	Casein kinase II subunit alpha	P68400	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.382 Statistical Significance 0.3891 Supporting Reference Compounds 593 E-value 3029.27