1,3-Diisocyanato-2-methylcyclohexane (CED0169868)

Record Information

Version

1.0

Creation Date

2026-04-05 00:31:14 UTC

Update Date

2026-04-05 00:31:14 UTC

Accession Number

CHEM086725

Identification

Common Name

1,3-Diisocyanato-2-methylcyclohexane

Class

Small Molecule

Description

1,3-Diisocyanato-2-methylcyclohexane is an organic compound with the chemical formula C9H12N2O2 and an average molecular weight of 180.21 g/mol. 1,3-Diisocyanato-2-methylcyclohexane belongs to the isocyanates, a subclass of organonitrogen compounds within the organic compounds. It is further classified as part of the organic nitrogen compounds superclass and the organonitrogen compounds class. This substance is found in or released from seven recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, cores yokes or armatures, discharge lamps, and television systems. In the context of building and construction, it is found in floors and roofs. Additionally, it has been recorded in household items, specifically coins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Mass

180.207 g/mol

Monoisotopic Mass

180.090 g/mol

CAS Registry Number

13912-56-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1C(CCCC1N=C=O)N=C=O

InChI Identifier

InChI=1/C9H12N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h7-9H,2-4H2,1H3

InChI Key

OHTRJOZKRSVAOX-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
1252.0	Log mg/kg	[700:2200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
497	Floors	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
571	Coins	Household items	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
634	Buckles	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
659	Transfer Printing	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	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	1.55698
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	1.55698
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	1.55698
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	18.6838
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	4963.67
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	3974.2
Click to view 3D structure	Alcohol dehydrogenase 1A	P07327	Humans	Predicted (SEA)	25.0674
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	7466.75
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7604.47
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7466.05
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	5760.14
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7358.7
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	7684.73
Click to view 3D structure	Proline iminopeptidase	O32449	Serratia marcescens	Predicted (SEA)	179.287
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7596.06
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7523.35
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7510.89
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7449.7
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P32211	Mus musculus	Predicted (SEA)	42.6614
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	47.4102
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	7725.37
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	71.5434
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	3769.93
Click to view 3D structure	Alpha-1,2-mannosidase (BT_3990)	Q8A0N1	Bacteroides thetaiotaomicron	Predicted (SEA)	57.0635
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	7715.48