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2,4,6-Trinitrotoluene

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 2,4,6-Trinitrotoluene
IUPAC Name: 2-methyl-1,3,5-trinitrobenzene
Molecular Formula: C7H5N3O6
SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Inchi: 1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
Inchi Key: SPSSULHKWOKEEL-UHFFFAOYSA-N
Cas No: 118-96-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 1
Muegge Violations 0

Cross References

PubChem: 8376
Zinc: ZINC14880028
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 227.13
Mass (g/mol) 227.018
Molar Refractivity 57.87
Net Charge
HBD
HBA 6
Rt Bonds 3
Rings 1
TPSA 137.46
Hetero Atoms 9
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 80.1
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 1.72
iLOGP 0.35
XLOGP3 1.60
WLOGP 1.72
MLOGP -0.73
ESOL Log S -2.34
ESOL Solubility (mg/ml) 1.05
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -4.10
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.93
Silicos-IT Solubility (mg/ml) 26.4
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.984
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.179
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0