Trimethylhexa-1,6-diyl diisocyanate (CED0061111)

Record Information

Version

1.0

Creation Date

2026-04-04 22:26:49 UTC

Update Date

2026-08-18 12:15:57 UTC

Accession Number

CHEM083781

Identification

Common Name

Trimethylhexa-1,6-diyl diisocyanate

Class

Small Molecule

Description

Trimethylhexa-1,6-diyl diisocyanate is an organic nitrogen compound with the chemical formula C11H18N2O2 and an average molecular weight of 210.28 g/mol. Trimethylhexa-1,6-diyl diisocyanate belongs to the isocyanates, a subclass of organonitrogen compounds within the organic compounds. This substance is associated with eight recorded sources of occurrence or release. Within the category of electrical and electronic equipment, it is found in antennas, coils, cores yokes or armatures, electric hearing aids, and emergency protective devices, among one other source. Additionally, it is released from sources related to building and construction, specifically fencing and roofs.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈N₂O₂

Average Molecular Mass

210.277 g/mol

Monoisotopic Mass

210.137 g/mol

CAS Registry Number

28679-16-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(CCCCN=C=O)C(C)(C)N=C=O

InChI Identifier

InChI=1/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3

InChI Key

VZXPHDGHQXLXJC-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
1500.0	Log mg/kg	[840:2700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
496	Fencing	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
661	Umbrellas	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	Procathepsin L	P07711	Humans	Predicted (SEA)	7535.73
Click to view 3D structure	Pepsin A-5	P0DJD9	Humans	Predicted (SEA)	2580.16
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	98.635
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	7546.78
Click to view 3D structure	Beta-2 adrenergic receptor	P18762	Mus musculus	Predicted (SEA)	1579.02
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	71.0763
Click to view 3D structure	Pepsin A	P00791	Sus scrofa	Predicted (SEA)	1257.65
Click to view 3D structure	Peptide deformylase 1A, chloroplastic/mitochondrial	Q9FV53	Arabidopsis thaliana	Predicted (SEA)	270.215
Click to view 3D structure	Cathepsin D	P80209	Bos taurus	Predicted (SEA)	1874.77
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	1722.34
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7473.99
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7602.21
Click to view 3D structure	Gastricsin	P04073	Rattus norvegicus	Predicted (SEA)	207.78
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	7293.15
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	65.1598
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	687.642
Click to view 3D structure	Macrophage migration inhibitory factor	P14174	Humans	Predicted (SEA)	4767.1
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	7461.61
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	7462.7
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7678.19
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	6661.01
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	4454.22
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	7748.18
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	7726.77
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	96.2216