Molecule

ID:1451

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₆
Molecular Mass
227.1311
Exact Mass
227.0178349
Charge
0
InChI
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKey
SPSSULHKWOKEEL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1(C)c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.31
LogD (pH = 5.5)
2.31
Log P
2.31
Rotatable Bonds
3
H Donor
0
H Acceptors
6
Lipinski's Rule of Five
true
Polar Surface Area
129.42
Polarizability
18.05
Molar Refractivity
50.06
LOG S
-3.89
Names and Identifiers
Synonyms
TNTTrinitrotolueneα-TNT2,4,6-TNT2,4,6-trinitrotoluene2,4,6-Trinitrotoluol2,4,6-TrinitromethylbenzeneToliteTritoloTrinitrotoluolTrinolTritololTritonTrotylTrotolTriliteTritoneTrinitrotoluen2,4,6-trinitrotolueneTritolTrotyls-Trinitrotoluols-trinitrotoluenesym-Trinitrotoluol2,4,6-Trinitrotoluenetrinitrotoluene2,4,6-TNT1-methyl-2,4,6-trinitrobenzeneTrinitrotoluolalpha-TNT2,4,6-TrinitrotoluolTNT2,4,6-trinitrotoluene
IUPAC name
2-methyl-1,3,5-trinitrobenzene
IUPAC Traditional name
?±-tnt α-tnt trinitrotoluene
Registration numbers
PubChem CID
837611763
CAS Number
118-96-7
Chemspider ID
8073
EC Number
204-289-6
DrugBank ID
DB01676
KEGG ID
C16391
Unique Ingredient Identifier
H43RF5TRM5
Wikipedia Title
Trinitrotoluene
PubMed Citation Links
194271192021924728845964
CompTox Database
DTXSID7024372
BKMS React Database
35291369778243
ArrayExpress (Gene Expression Altlas)
E-GEOD-18983
BRENDA Ligand Database
35298243136977
Reaxys Registry
1887900
GeneOntology Database
GO:0018974GO:0046256
SABIO-RK Database
712914749
ACToR Database
118-96-7
Protein Data Bank
1gvr4aeo4ab4
PDBeChem Database
TNL
Beilstein Number
1887900
SureChEMBL Database
SCHEMBL20676
Properties
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Navigation