Molecular Identity
Hexamethylene diisocyanate
1,6-diisocyanatohexane
PubChem CID: 13192
Hexamethylene diisocyanate is a diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has a role as an allergen and a hapten.
2D Structure
Properties
C8H12N2O2
Molecular Formula
168.19
Molecular Weight
g/mol
168.0899
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
58.9
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
169
Complexity
SMILES
Canonical SMILES
SMILES: C(CCCN=C=O)CCN=C=OIsomeric SMILES
SMILES: C(CCCN=C=O)CCN=C=OSynonyms(20)
1,6-DiisocyanatohexaneHEXAMETHYLENE DIISOCYANATE822-06-0HMDI1,6-Hexamethylene diisocyanateHexane, 1,6-diisocyanato-Hexane 1,6-diisocyanate1,6-Hexylene diisocyanateHexamethylene-1,6-diisocyanatehexamethylenediisocyanateIsocyanic acid, hexamethylene ester1,6-Hexanediol diisocyanateTL 78SzesciometylenodwuizocyjanianMetyleno-bis-fenyloizocyjanian
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Hexamethylene diisocyanate
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