1-(chloromethyl)-2,4-diisocyanatobenzene (CED0225091)

Record Information

Version

1.0

Creation Date

2026-08-25 16:54:54 UTC

Update Date

2026-08-25 16:54:54 UTC

Accession Number

CHEM267597

Identification

Common Name

1-(chloromethyl)-2,4-diisocyanatobenzene

Class

Small Molecule

Description

1-(chloromethyl)-2,4-diisocyanatobenzene belongs to the benzyl halides, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the formula C9H5ClN2O2. This compound has an average molecular weight of 208.60 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₅ClN₂O₂

Average Molecular Mass

208.600 g/mol

Monoisotopic Mass

208.004 g/mol

CAS Registry Number

51979-57-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H5ClN2O2/c10-4-7-1-2-8(11-5-13)3-9(7)12-6-14/h1-3H,4H2

InChI Key

LCJLEYPRGLFMGM-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

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
2219.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
739	Inks	Paper, pulp & fiber products	Not Available
740	Paper	Paper, pulp & fiber products	Not Available
741	Pigment Pastes	Paper, pulp & fiber products	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	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	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Bile salt-activated lipase	P19835	Humans	Predicted (SEA)	70.22
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	43.0506
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6766.19
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	6434.47
Click to view 3D structure	Superoxide dismutase [Cu-Zn]	P00441	Humans	Predicted (SEA)	302.6
Click to view 3D structure	Coenzyme A biosynthesis bifunctional protein CoaBC	P9WNZ1	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	163.795
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	6429.65
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	6747.89
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	5789.57
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	7596.22
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7581.81
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	7042.16
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	6643.81
Click to view 3D structure	Sentrin-specific protease 2	Q9HC62	Humans	Predicted (SEA)	1167.5
Click to view 3D structure	Sentrin-specific protease 3	Q9H4L4	Humans	Predicted (SEA)	52.6261
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	7624.16
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	7546.78
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	1299.38
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7680.37
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	3205.75
Click to view 3D structure	Folliculin-interacting protein 1	Q8TF40	Humans	Predicted (SEA)	165.196
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7203.7
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	7543.9
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	6990.16