ContaminantDB: TBBPA Diacid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:04:32 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043582

Identification

Common Name

TBBPA Diacid

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
2-Bromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]hex-3-enedioate	Generator

Chemical Formula

C₁₅H₁₅Br₃O₅

Average Molecular Mass

514.992 g/mol

Monoisotopic Mass

511.847 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-bromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]hex-3-enedioic acid

Traditional Name

2-bromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]hex-3-enedioic acid

SMILES

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

InChI Identifier

InChI=1S/C15H15Br3O5/c1-15(2,7-3-9(16)13(21)10(17)4-7)8(6-12(19)20)5-11(18)14(22)23/h3-5,11,21H,6H2,1-2H3,(H,19,20)(H,22,23)

InChI Key

ZSNJODRZTNXPLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
2-halophenol
2-bromophenol
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Bromobenzene
Halobenzene
Halogenated fatty acid
Phenol
Hydroxy fatty acid
Fatty acyl
Aryl bromide
Aryl halide
Fatty acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alkyl bromide
Organooxygen compound
Alkyl halide
Organohalogen compound
Organobromide
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	0.0072 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.04	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.46 m³·mol⁻¹	ChemAxon
Polarizability	38.34 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	splash10-0296-0001900000-e92ad748eccae7ebe5ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-0001900000-889cea64a6ef4df46162	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c00-0017900000-f17e935284f320d5bcb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0000960000-5d6e35c7eec2a85050da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01oy-0000910000-b70e2fa75bd002f6da20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06rb-3013900000-108749726eb0d27b462d	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 Diacid (CHEM043582)

Structure for CHEM043582: TBBPA Diacid