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Formic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 49 uL/L;

General Information

Common Name: Formic acid
IUPAC Name: formic acid
Molecular Formula: CH2O2
SMILES: C(=O)O
Inchi: 1S/CH2O2/c2-1-3/h1H,(H,2,3)
Inchi Key: BDAGIHXWWSANSR-UHFFFAOYSA-N
Cas No: 64-18-6

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 284
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 46.03
Mass (g/mol) 46.005
Molar Refractivity 9.08
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 37.30
Hetero Atoms 0
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) 8.20 to 8.40
Boiling Point (°C@760.00mm Hg) 100.00 to 101.00
Vapor Pressure (mmHg@25.00 °C) 36.477
Vapor Density (Air =1) 1.6
Fraction Csp3 0.00
LogP -0.2
iLOGP 0.27
XLOGP3 -0.20
WLOGP -0.30
MLOGP -1.13
ESOL Log S 0.00
ESOL Solubility (mg/ml) 46.1
ESOL Solubility (mol/l) 1
ESOL Class: esol_class Highly soluble
Ali Log S -0.13
Ali Solubility (mg/ml) 34.4
Ali Solubility (mol/l) 0.75
Ali Class Very soluble
Silicos-IT LogSw 0.97
Silicos-IT Solubility (mg/ml) 433
Silicos-IT Solubility (mol/l) 9.4
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.72
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.69
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.322
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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