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Benzene

Odors

Receptor Interaction

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

Odor Profile

Threshold: 4.68 ppm

General Information

Common Name: Benzene
IUPAC Name: benzene
Molecular Formula: C6H6
SMILES: C1=CC=CC=C1
Inchi: 1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Inchi Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Cas No: 71-43-2

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 241
Zinc: ZINC967532 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 78.11
Mass (g/mol) 78.047
Molar Refractivity 26.44
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 6
Aromatic Heavy Atoms 6
Melting Point (°C) 5.00 to 6.00
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 94.8
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.687
iLOGP 1.58
XLOGP3 2.13
WLOGP 1.69
MLOGP 3.17
ESOL Log S -2.41
ESOL Solubility (mg/ml) 0.307
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 1.35
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.27
Silicos-IT Solubility (mg/ml) 0.42
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.186
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.819
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
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