ContaminantDB: Monobutyl tetrachlorophthalate

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:41:43 UTC

Update Date

2016-11-09 01:23:03 UTC

Accession Number

CHEM044096

Identification

Common Name

Monobutyl tetrachlorophthalate

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-(Butoxycarbonyl)-3,4,5,6-tetrachlorobenzoate	Generator
Monobutyl tetrachlorophthalic acid	Generator

Chemical Formula

C₁₂H₁₀Cl₄O₄

Average Molecular Mass

360.010 g/mol

Monoisotopic Mass

357.933 g/mol

CAS Registry Number

24261-19-6

IUPAC Name

2-(butoxycarbonyl)-3,4,5,6-tetrachlorobenzoic acid

Traditional Name

2-(butoxycarbonyl)-3,4,5,6-tetrachlorobenzoic acid

SMILES

CCCCOC(=O)C1=C(C(O)=O)C(Cl)=C(Cl)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C12H10Cl4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)

InChI Key

WKYMTJULVAGWJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

2-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
3-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Benzoate ester
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Halobenzene
Chlorobenzene
Dicarboxylic acid or derivatives
Aryl halide
Aryl chloride
Vinylogous halide
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organochloride
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

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	0.002 g/L	ALOGPS
logP	4.69	ALOGPS
logP	5.37	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.43 m³·mol⁻¹	ChemAxon
Polarizability	32.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0a4l-1019000000-d52357619792003d872d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9034000000-b7967cdc72803138968d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-6090000000-db97bb80377a2b70cd12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-c84dc877e9c2f8064d26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0019000000-0df7b81b41eb4012f765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-3089000000-2e9b112c2a5c1117910a	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

90430

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

Monobutyl tetrachlorophthalate (CHEM044096)

Structure for CHEM044096: Monobutyl tetrachlorophthalate