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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1086446
CHEMBL1086446
Compound Name TOLUENE DIISOCYANATE
ChEMBL Synonyms Toluene Diisocyanate
Max Phase 0
Trade Names
Molecular Formula C9H6N2O2

Additional synonyms for CHEMBL1086446 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1N=C=O)N=C=O
Standard InChI InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
Standard InChI Key DVKJHBMWWAPEIU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1086446

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
174.2 174.0429 2.04 2 58.86 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.38 3.38 1 13 0.51

Structural Alerts

There are 8 structural alerts for CHEMBL1086446. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DVKJHBMWWAPEIU-UHFFFAOYSA-N
PubChem SID: 144207342 SID: 144209256 SID: 144210480 SID: 17389385 SID: 26752903
Wikipedia Toluene_diisocyanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1086446



ACToR 1321-38-6 26006-20-2 26471-62-5 584-84-9
BindingDB 50318488
Brenda 72162
ChEBI 53556
eMolecules 488999
EPA CompTox Dashboard DTXSID7026156
FDA SRS 17X7AFZ1GH
IBM Patent System D001EBC2AC2CFFF83DCA63ED01196F8A
Mcule MCULE-5260171166
MolPort MolPort-001-792-859
Nikkaji J3.302B
NMRShiftDB 20026027
PubChem 11443
PubChem: Thomson Pharma 15165205
SureChEMBL SCHEMBL15384
ZINC ZINC000001680402

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DVKJHBMWWAPEIU-UHFFFAOYSA-N spacer
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