1,6-hexamethylene diisocyanate   Click here for help

GtoPdb Ligand ID: 6291

Synonyms: HDI | HMDI
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 58.86
Molecular weight 168.09
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C=NCCCCCCN=C=O
Isomeric SMILES O=C=NCCCCCCN=C=O
InChI InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChI Key RRAMGCGOFNQTLD-UHFFFAOYSA-N
References
1. Bessac BF, Sivula M, von Hehn CA, Caceres AI, Escalera J, Jordt SE. (2009)
Transient receptor potential ankyrin 1 antagonists block the noxious effects of toxic industrial isocyanates and tear gases.
FASEB J, 23 (4): 1102-14. [PMID:19036859]