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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1236345
CHEMBL1236345
Compound Name TRINITROTOLUENE
ChEMBL Synonyms 2,4,6-Trinitrotoluene
Max Phase 0
Trade Names
Molecular Formula C7H5N3O6

Additional synonyms for CHEMBL1236345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/ ...
Download InChI
Standard InChI Key SPSSULHKWOKEEL-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1236345

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
227.1 227.0178 2 3 137.45 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.59 1.59 1 16 0.57

Structural Alerts

There are 8 structural alerts for CHEMBL1236345. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SPSSULHKWOKEEL-UHFFFAOYSA-N
Wikipedia Trinitrotoluene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1236345



ACToR 118-96-7
Atlas 2,4,6-trinitrotoluene
Brenda 136977 3529
ChEBI 46053
DrugBank DB01676
eMolecules 975148
EPA CompTox Dashboard DTXSID7024372
FDA SRS H43RF5TRM5
IBM Patent System 63E4CE1B5707C340E386A4BE527B70CE 4780542ECB2156D50F00ACE60B8943EC
KEGG Ligand C16391
Mcule MCULE-8164226079
MolPort MolPort-001-783-156
PDBe TNL
PubChem 8376
PubChem: Thomson Pharma 15196116
SureChEMBL SCHEMBL20676
ZINC ZINC000014880028

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