1-isocyanato-4-(isocyanatomethyl)benzene (CED0225784)

Record Information

Version

1.0

Creation Date

2026-08-25 18:11:41 UTC

Update Date

2026-08-25 18:11:41 UTC

Accession Number

CHEM268504

Identification

Common Name

1-isocyanato-4-(isocyanatomethyl)benzene

Class

Small Molecule

Description

1-isocyanato-4-(isocyanatomethyl)benzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C9H6N2O2 and an average molecular weight of 174.16 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₆N₂O₂

Average Molecular Mass

174.160 g/mol

Monoisotopic Mass

174.043 g/mol

CAS Registry Number

99741-73-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H6N2O2/c12-6-10-5-8-1-3-9(4-2-8)11-7-13/h1-4H,5H2

InChI Key

XEOANEVNYYOZOX-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
3383.0	Log mg/kg	[1900:6000]	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
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
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
734	Coating Compositions	Building & Construction	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	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	947.347
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	1434.76
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	927.184
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	4686.76
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	768.761
Click to view 3D structure	Macrophage migration inhibitory factor	P14174	Humans	Predicted (SEA)	330.626
Click to view 3D structure	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	3.11397
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	21.175
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4735.8
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4519.23
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4090.35
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3383.95
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	3630.11
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	768.45
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	350.789
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	308.984
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	350.555
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	3111.4
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	2008.2
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	1268.79
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	358.184
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	414.781
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	446.465
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	358.262
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5344.82