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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

Structural Alerts

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

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

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
ChEBI 46053
DrugBank DB01676
eMolecules 975148
FDA SRS H43RF5TRM5
IBM Patent System 63E4CE1B5707C340E386A4BE527B70CE 4780542ECB2156D50F00ACE60B8943EC
IBM Patents WO1994015879A1 US5766930 US5886144 US4626606 US5709800 US4424087 EP0016481A1 EP0589818B1 US4284442 US6127591 US5023386 US4000021 US4012245 US4346014 EP0430462A3 US4003953 US4535042 EP0885170A1 US4150055 US4225648 US4238421 US6121506 US5085998 EP0132990A2 US4496520 US3959041 WO1998028045A2 US4238420 US4421578 US4170708 US5977354 US4331080 WO1994023857A1 US4985093 US4334110 US5538530 WO1996038381A1 US5409617 US4015529 US4360394 US4325759 US5124051 US4073726 US3969413 US4618452 US5034073 US5777190 US5711020 US4252537 US3956409 US4300001 US4861397 US4085152
KEGG Ligand C16391
Mcule MCULE-8164226079
MolPort MolPort-001-783-156
PDBe TNL
PubChem 8376
PubChem: Thomson Pharma 15196116
SureChEMBL SCHEMBL20676

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