1,3-Bis(isocyanatomethyl)cyclohexane (CED0029565)

Record Information

Version

1.0

Creation Date

2026-04-03 07:44:49 UTC

Update Date

2026-05-21 14:40:57 UTC

SynCED ID

CED0029565

Secondary Accession Numbers

CHEM062833

Identification

Common Name

1,3-Bis(isocyanatomethyl)cyclohexane

Class

Small Molecule

Description

1,3-Bis(isocyanatomethyl)cyclohexane belongs to the isocyanates, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the formula C10H14N2O2 and an average molecular weight of 194.23 g/mol. In industrial applications, it is used in the production of polyurethane plastics. The compound is found in or released from food contact materials, including food, food processing, and cookware. Recorded exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₂O₂

Average Molecular Mass

194.234 g/mol

Monoisotopic Mass

194.106 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

O=C=NCC1CCCC(CN=C=O)C1

InChI Identifier

InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+

InChI Key

XSCLFFBWRKTMTE-UHFFFAOY-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1224.0 Log mg/kg [690:2200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.281 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.219 Low confidence Statistical Significance 0.6841 Supporting Reference Compounds 266 E-value 5326.05
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.219 Low confidence Statistical Significance 0.4541 Supporting Reference Compounds 207 E-value 3534.98
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.219 Low confidence Statistical Significance 0.8586 Supporting Reference Compounds 373 E-value 6683.9
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.219 Low confidence Statistical Significance 0.7914 Supporting Reference Compounds 297 E-value 6160.75
Click to view 3D structure	Bile salt-activated lipase	P19835	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0119 Supporting Reference Compounds 1 E-value 92.8741
Click to view 3D structure	Camphor 5-monooxygenase	P00183	Pseudomonas putida	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.0747
Click to view 3D structure	Alcohol dehydrogenase 1A	P07327	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.281 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 8 E-value 14.9471
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.219 Low confidence Statistical Significance 0.945 Supporting Reference Compounds 385 E-value 7356.6
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.167 Low confidence Statistical Significance 0.832 Supporting Reference Compounds 109 E-value 6476.98
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.167 Low confidence Statistical Significance 0.7461 Supporting Reference Compounds 98 E-value 5808.1
Click to view 3D structure	Dipeptidase 1	P16444	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.155 Low confidence Statistical Significance 0.0803 Supporting Reference Compounds 1 E-value 625.207
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.211 Low confidence Statistical Significance 0.961 Supporting Reference Compounds 400 E-value 7481.47
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.211 Low confidence Statistical Significance 0.9131 Supporting Reference Compounds 200 E-value 7108.57
Click to view 3D structure	Peptide deformylase	Q9F2F0	Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.153 Low confidence Statistical Significance 0.0275 Supporting Reference Compounds 1 E-value 213.774
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.219 Low confidence Statistical Significance 0.9862 Supporting Reference Compounds 386 E-value 7677.49
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.211 Low confidence Statistical Significance 0.9586 Supporting Reference Compounds 292 E-value 7463.02
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.175 Low confidence Statistical Significance 0.9597 Supporting Reference Compounds 150 E-value 7470.96
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.167 Low confidence Statistical Significance 0.8309 Supporting Reference Compounds 38 E-value 6468.41
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.175 Low confidence Statistical Significance 0.9834 Supporting Reference Compounds 294 E-value 7655.93
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.174 Low confidence Statistical Significance 0.9489 Supporting Reference Compounds 221 E-value 7387.11
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.174 Low confidence Statistical Significance 0.8108 Supporting Reference Compounds 72 E-value 6312.25
Click to view 3D structure	Adenosine receptor A1	P47745	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.174 Low confidence Statistical Significance 0.4571 Supporting Reference Compounds 38 E-value 3558.72
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.2 Low confidence Statistical Significance 0.9942 Supporting Reference Compounds 861 E-value 7739.61
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.155 Low confidence Statistical Significance 0.9975 Supporting Reference Compounds 1130 E-value 7765.54