ContaminantDB: Chloroneb

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (31)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:50 UTC

Update Date

2026-08-25 02:35:13 UTC

Accession Number

CHEM002768

Identification

Common Name

Chloroneb

Class

Small Molecule

Description

Chloroneb (C8H8Cl2O2) is an exogenous organic compound with an average molecular weight of 207.05 g/mol. It exists as a solid at room temperature. Chloroneb belongs to the methoxybenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This chlorinated dimethoxybenzene is used as a fungicide, primarily for pre-plant cottonseed treatment and on commercial turf and ornamentals. It is also registered for use on food crops, including soybeans, sugar beets, and beans. The compound is associated with six recorded protein targets: Cytochrome P450 1A1 (CYP1A1), Cytochrome P450 2B6 (CYP2B6), Tumor necrosis factor receptor superfamily member 5 (CD40), ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38), and two other proteins. Environmental or industrial sources include magnets in electrical and electronic equipment and floors in building and construction. Regarding toxicity, chloroneb is a dermal sensitizer. It is classified as Toxicity Category III for eye irritation and Toxicity Category IV for oral ingestion, inhalation toxicity, and dermal toxicity, demonstrating low dermal, oral, and inhalation toxicity.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ether
Food Toxin
Fungicide
Lachrymator
Organic Compound
Organochloride
Synthetic Compound

Chemical Structure

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

Synonyms

Value	Source
2,5-Dichloro-1,4-dimethoxybenzene	ChEBI
Chloronebe	ChEBI
Demasan	ChEBI
Demosan	ChEBI
Terraneb	ChEBI

Chemical Formula

C₈H₈Cl₂O₂

Average Molecular Mass

207.054 g/mol

Monoisotopic Mass

205.990 g/mol

CAS Registry Number

2675-77-6

IUPAC Name

1,4-dichloro-2,5-dimethoxybenzene

Traditional Name

chloroneb

SMILES

COC1=CC(Cl)=C(OC)C=C1Cl

InChI Identifier

InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

InChI Key

PFIADAMVCJPXSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
1,4-dichlorobenzene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Ether
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dichlorobenzene (CHEBI:3628 )
dimethoxybenzene (CHEBI:3628 )
aromatic fungicide (CHEBI:3628 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.31	ALOGPS
logP	2.87	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.59 m³·mol⁻¹	ChemAxon
Polarizability	19.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-538c12add6969dd85181	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-abe3b10fb707fa1a3b7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-0960000000-905dde2aac603bb63604	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-cda4740867935af1231d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-0bde13da231448d70a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3690000000-e1fd1674da61178fa823	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-4920000000-d150ee7e758da209a865	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

It is used as a fungicide and is currently registered for use on a wide variety of food crops but is primarily used for pre-plant cottonseed treatment as well as on commercial turf and ornamentals. The markets for chloroneb seed treatment uses include: sugar beets, soybeans, cotton, and beans.

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

3628

PubChem Compound ID

17581

Kegg Compound ID

C11252

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=21428337

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=5163857

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=5786562

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=6750388

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=8000181

Chloroneb (CHEM002768)

Structure for CHEM002768: Chloroneb