ContaminantDB: Dacthal

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:31:40 UTC

Update Date

2016-11-09 01:13:41 UTC

Accession Number

CHEM007883

Identification

Common Name

Dacthal

Class

Small Molecule

Description

Contaminant Sources

EPA Endocrine Screening
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Dimethyl 2,3,5,6-tetrachloroterephthalate	Kegg
Dimethyl 2,3,5,6-tetrachloroterephthalic acid	Generator
Dimethyl 2,3,5,6-tetrachloro-terephthalate	MeSH
DCPA	MeSH
Dacthal	MeSH
Chlorthal-dimethyl	KEGG
Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylic acid	Generator
1,4-Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylic acid	Generator

Chemical Formula

C₁₀H₆Cl₄O₄

Average Molecular Mass

331.950 g/mol

Monoisotopic Mass

329.902 g/mol

CAS Registry Number

1861-32-1

IUPAC Name

1,4-dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

Traditional Name

dacthal

SMILES

COC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

InChI Key

NPOJQCVWMSKXDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Phthalate esters

Alternative Parents

Substituents

Para-phthalic acid ester
Para_phthalic_acid
Benzoate ester
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Vinylogous halide
Methyl ester
Carboxylic acid ester
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

2-hydroxyisophthalic acid (CHEBI:34664 )
Benzoic acid herbicides (C14744 )

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	0.00082 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.4	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.33 m³·mol⁻¹	ChemAxon
Polarizability	28.08 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uea-3096000000-3f9fd1b6a6c4a4800a95	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0002-9030000000-7d692ee8768064024d9b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001j-4019000000-74995b80f9c7589d9491	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0002-9110000000-cd328e1334fe7e0ffa5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-9030000000-7ee1b46b58e91a5bea92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-9020000000-381565f92b7272d7c200	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-9030000000-a494611d182bfe5ac895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-d1e46a7ece179ec00314	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-fc976bc6a92a3e6862b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-0097000000-ad4282cc5056e3005154	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-a1c6dfe75cf3d6b7d5b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0029000000-7b42ec5ca97b40def2e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9083000000-2ec6d739aa1fbb9f209c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-223d1a88d3acfc2f6c16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-223d1a88d3acfc2f6c16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-0059000000-fa79a2900ad9fb9db975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-0d03508b0aaeeff80e0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0019000000-8e97c65aa1960c30804d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-0096000000-217806888c5231230c1b	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

2943

Kegg Compound ID

C14744

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dacthal (CHEM007883)

Structure for CHEM007883: Dacthal