ContaminantDB: 2-Bromohexadecanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:24:33 UTC

Update Date

2016-11-09 01:15:36 UTC

Accession Number

CHEM017504

Identification

Common Name

2-Bromohexadecanoic acid

Class

Small Molecule

Description

A bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Bromo-hexadecanoic acid	ChEBI
2-Bromopalmitic acid	ChEBI
alpha-Bromopalmitic acid	ChEBI
2-Bromo-hexadecanoate	Generator
2-Bromopalmitate	Generator
a-Bromopalmitate	Generator
a-Bromopalmitic acid	Generator
alpha-Bromopalmitate	Generator
Α-bromopalmitate	Generator
Α-bromopalmitic acid	Generator
2-Bromohexadecanoate	Generator
2-Bromopalmitate, potassium salt	MeSH
2-Bromopalmitate, 77BR-labeled	MeSH
2-Bromopalmitate, (+-)-isomer	MeSH

Chemical Formula

C₁₆H₃₁BrO₂

Average Molecular Mass

335.326 g/mol

Monoisotopic Mass

334.151 g/mol

CAS Registry Number

18263-25-7

IUPAC Name

2-bromohexadecanoic acid

Traditional Name

2-bromohexadecanoic acid

SMILES

CCCCCCCCCCCCCCC(Br)C(O)=O

InChI Identifier

InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)

InChI Key

DPRAYRYQQAXQPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Halogenated fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organobromide
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl bromide
Alkyl halide
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Halogenated fatty acids (LMFA01090011 )

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	0.00016 g/L	ALOGPS
logP	7.56	ALOGPS
logP	6.93	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.6	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	14	ChemAxon
Refractivity	84.61 m³·mol⁻¹	ChemAxon
Polarizability	37.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	splash10-000i-0196000000-3f39f2a67c73c130b44b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6974000000-fb3388db50993d52ed01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-4910000000-85bc429f049f83c394e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0049000000-7ee72b2f1a19f7161dc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0098000000-ad311f6c9597227ad32b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-2690000000-093b1ce8b2387b388724	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

133152

PubChem Compound ID

82145

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=9022756

2-Bromohexadecanoic acid (CHEM017504)

Structure for CHEM017504: 2-Bromohexadecanoic acid