ContaminantDB: TBBPA Ketoacid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:04:29 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043581

Identification

Common Name

TBBPA Ketoacid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Bromo-6-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-2-oxohept-4-enoate	Generator

Chemical Formula

C₁₄H₁₃Br₃O₄

Average Molecular Mass

484.966 g/mol

Monoisotopic Mass

481.836 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-bromo-6-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-2-oxohept-4-enoic acid

Traditional Name

3-bromo-6-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-2-oxohept-4-enoic acid

SMILES

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

InChI Identifier

InChI=1S/C14H13Br3O4/c1-14(2,4-3-8(15)12(19)13(20)21)7-5-9(16)11(18)10(17)6-7/h3-6,8,18H,1-2H3,(H,20,21)

InChI Key

VMUOSLIAENYQKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Phenylpropane
2-halophenol
2-bromophenol
Branched fatty acid
Bromobenzene
Halobenzene
Halogenated fatty acid
Hydroxy fatty acid
Phenol
Methyl-branched fatty acid
Fatty acyl
Benzenoid
Aryl halide
Unsaturated fatty acid
Aryl bromide
Monocyclic benzene moiety
Alpha-keto acid
Alpha-haloketone
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Alkyl halide
Alkyl bromide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organobromide
Carbonyl group
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0014 g/L	ALOGPS
logP	4.91	ALOGPS
logP	5.52	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	-7.4	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	5	ChemAxon
Refractivity	91.25 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08gi-0000900000-2dedc42b456525a2d357	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bu0-0112900000-37084050e9807203d06c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-0239100000-c1e7c7a14564f88866da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-2fd8634a9a70b2317dbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0001900000-cc8fceb89524366d31fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5149700000-be63d73a0e84ac734032	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

TBBPA Ketoacid (CHEM043581)

Structure for CHEM043581: TBBPA Ketoacid