General
Preferred name
TRINITROTOLUENE
Synonyms
2,4,6-Trinitrotoluene ()
P&D ID
PD008508
CAS
118-96-7
Tags
available
drug candidate
Drug Status
experimental
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
1
DrugBank
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
27
Properties
(calculated by RDKit )
Molecular Weight
227.02
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
0
Rotatable Bonds
3
Ring Count
1
Aromatic Ring Count
1
cLogP
1.72
TPSA
129.42
Fraction CSP3
0.14
Chiral centers
0.0
Largest ring
6.0
QED
0.57
QED
0.57
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
