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Identification
Name Trinitrotoluene
Accession Number DB01676 (EXPT03079)
Type small molecule
Groups experimental
Description

A 2,4,6-trinitrotoluene is an explosive chemical that can cause skin irritation and other toxic consequences. [PubChem]
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
2,4,6-TNT
2,4,6-trinitrotoluene
2,4,6-Trinitrotoluol
TNT
α-TNT
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Explosive Agents
CAS number 118-96-7
Weight Average: 227.1311
Monoisotopic: 227.017834907
Chemical Formula C7H5N3O6
InChI Key InChIKey=SPSSULHKWOKEEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
Plain Text
IUPAC Name
2-methyl-1,3,5-trinitrobenzene
SMILES
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point 80.1 °C PhysProp
water solubility 115 mg/L (at 23 °C) PHELAN,JM & BARNETT,JL (2001)
logP 1.60 HANSCH,C ET AL. (1995)
Predicted Properties
Property Value Source
water solubility 7.78e-02 g/l ALOGPS
logP 1.5 ALOGPS
logP 2.31 ChemAxon
logS -3.5 ALOGPS
pKa (strongest acidic) 16.99 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 6 ChemAxon
hydrogen donor count 0 ChemAxon
polar surface area 137.46 ChemAxon
rotatable bond count 3 ChemAxon
refractivity 53.07 ChemAxon
polarizability 17.9 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 8376 Link_out
PubChem Substance 46507069 Link_out
ChemSpider 8073 Link_out
ChEBI 46053 Link_out
ChEMBL 46053 Link_out
HET TNL Link_out
Wikipedia http://en.wikipedia.org/wiki/Trinitrotoluene Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS show (95.8 KB)
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Pentaerythritol tetranitrate reductase

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: P71278 Link_out
Gene: onr
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20