ContaminantDB: Dicamba (Desmethyl-Dicamba; NOA 414746; DCSA)

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:06:52 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042706

Identification

Common Name

Dicamba (Desmethyl-Dicamba; NOA 414746; DCSA)

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
3,6-Dichloro-2-hydroxybenzoate	Generator
2-Hydroxy-3,6-dichlorobenzoic acid	MeSH
2-Hydroxy-3,6-dichlorobenzoic acid, dipotassium salt	MeSH
2-Hydroxy-3,6-dichlorobenzoic acid, potassium, sodium salt	MeSH

Chemical Formula

C₇H₄Cl₂O₃

Average Molecular Mass

207.011 g/mol

Monoisotopic Mass

205.954 g/mol

CAS Registry Number

3401-80-7

IUPAC Name

3,6-dichloro-2-hydroxybenzoic acid

Traditional Name

3,6-dichloro-2-hydroxybenzoic acid

SMILES

OC(=O)C1=C(Cl)C=CC(Cl)=C1O

InChI Identifier

InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)

InChI Key

FKIKPQHMWFZFEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Dichlorobenzoic acids

Alternative Parents

Substituents

2,5-dichlorobenzoic acid
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
2-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
3-halobenzoic acid
Halobenzoic acid
3-halophenol
Benzoyl
1-carboxy-2-haloaromatic compound
2-halophenol
1,4-dichlorobenzene
3-chlorophenol
2-chlorophenol
Chlorobenzene
Halobenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Aryl chloride
Aryl halide
Vinylogous acid
Vinylogous halide
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	1.35 g/L	ALOGPS
logP	3.43	ALOGPS
logP	3.19	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.9 m³·mol⁻¹	ChemAxon
Polarizability	17.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0a4r-0890000000-92ba90beecd27cc8ec2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0930000000-cb1a50586d520154e986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-0900000000-0e9abd5f56785600d416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-172a0e1afc85dbd2dc98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0930000000-dc589fd5e6d934b65daf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-0ff30e63ebda50a58fd8	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

Dicamba (Desmethyl-Dicamba; NOA 414746; DCSA) (CHEM042706)

Structure for CHEM042706: Dicamba (Desmethyl-Dicamba; NOA 414746; DCSA)