5-Chloro-<i>ortho</i>-toluidine (CED0178805)

Record Information

Version

1.0

Creation Date

2016-05-20 16:11:11 UTC

Update Date

2026-08-24 08:08:26 UTC

Accession Number

CHEM016018

Identification

Common Name

5-Chloro-<i>ortho</i>-toluidine

Class

Small Molecule

Description

5-Chloro-ortho-toluidine (C7H8ClN) is an organic compound with an average molecular weight of 141.60 g/mol. 5-Chloro-ortho-toluidine belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from five recorded sources, including food contact materials, drinking water, and drinking water supply. It is also associated with electrical and electronic equipment, specifically relays, electric switches, and conductors or conductive bodies characterized by the conductive materials. Recorded exposure routes for this compound include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Chloro-O-toluidine	Kegg
5-Chloroaminotoluene	MeSH

Chemical Formula

C₇H₈ClN

Average Molecular Mass

141.600 g/mol

Monoisotopic Mass

141.035 g/mol

CAS Registry Number

95-79-4

IUPAC Name

5-chloro-2-methylaniline

Traditional Name

5-chloro-O-toluidine

SMILES

CC1=C(N)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

InChI Key

WRZOMWDJOLIVQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Aminotoluenes

Alternative Parents

Substituents

Aminotoluene
Aniline or substituted anilines
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:82422 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	1.51 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.26	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	3.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.6 m³·mol⁻¹	ChemAxon
Polarizability	14.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-eea1b97d927bbf6155ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-fed2beb067c4186723e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kxr-9500000000-db03c84fc4e57b45a8c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-98a6d865d925de42ff78	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-c1015947f55261e68e0b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-4900000000-76c7e766884b03388aa3	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
440.0	Log mg/kg	[250:780]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
590	Lifeboat Equipment	Marine, shipping & aquaculture	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	673.863
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	905.231
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	463.125
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	444.13
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3100.19
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1739.07
Click to view 3D structure	Enoyl-acyl carrier reductase	Q6UCJ9	Toxoplasma gondii	Predicted (SEA)	3.11397
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	1055.64
Click to view 3D structure	Multidrug and toxin extrusion protein 1	Q8K0H1	Mus musculus	Predicted (SEA)	8.95266
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2794.09
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	2368.02
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	2235.67
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	2542.79
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	2366.69
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	143.087
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	1174.67
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	2297.95
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	2979.45
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	3297.69
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	2430.22
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	2764.19
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	1977.14
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1055.64
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	2042.61
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	2403.67