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
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Activator Activation 5.6 pEC50 - 1
pEC50 5.6 This compound also activates mouse TRPA1 [1]
Description: Calcium imaging
Conditions: HEK293 cells expressing human TRPA1 and mouse dorsal root ganglion neurons loaded with Fura-2