ContaminantDB: Cytembena

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:25:36 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016275

Identification

Common Name

Cytembena

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium (2E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid	Generator
Cytembena	MeSH
Mebryl	MeSH
Bromebric acid, sodium salt	MeSH
Bromebric acid	MeSH
Bromebric acid, sodium salt, (e)-isomer	MeSH
Bromebric acid, sodium salt, (Z)-isomer	MeSH
Bromebric acid, (e)-isomer	MeSH

Chemical Formula

C₁₁H₈BrNaO₄

Average Molecular Mass

307.075 g/mol

Monoisotopic Mass

305.950 g/mol

CAS Registry Number

21739-91-3

IUPAC Name

sodium (2E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate

Traditional Name

sodium (2E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate

SMILES

[Na+].[H]\C(C([O-])=O)=C(/Br)C(=O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;

InChI Key

DVDCIQWIGOVWEX-MLBSPLJJSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Alkyl aryl ether
Alpha-branched alpha,beta-unsaturated-ketone
Alpha-haloketone
Acryloyl-group
Enone
Vinylogous halide
Alpha,beta-unsaturated ketone
Carboxylic acid salt
Ketone
Organic metal halide
Carboxylic acid derivative
Organic alkali metal salt
Carboxylic acid
Ether
Bromoalkene
Monocarboxylic acid or derivatives
Haloalkene
Vinyl bromide
Vinyl halide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organobromide
Organooxygen compound
Organic oxide
Organic sodium salt
Organic salt
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	0.037 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.11	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.33 m³·mol⁻¹	ChemAxon
Polarizability	23.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0aor-0986000000-c9d0c46a863d1361df13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ap0-0952000000-3cf9a091b75a70abb1a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r0r-9700000000-91df6ed5744aa3107d5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-a10fe73c408eff234a23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0049000000-7aa1476e2da3045a6a33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-2292000000-7aec0a4fcb3528e87566	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

6433794

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

Cytembena (CHEM016275)

Structure for CHEM016275: Cytembena