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Phosphoric acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phosphoric acid
IUPAC Name: phosphoric acid
Molecular Formula: H3O4P
SMILES: OP(=O)(O)O
Inchi: 1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
Inchi Key: NBIIXXVUZAFLBC-UHFFFAOYSA-N
Cas No: 7664-38-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 1004
Zinc: ZINC8214513
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.00
Mass (g/mol) 97.977
Molar Refractivity 14.26
Net Charge
HBD 2
HBA 3
Rt Bonds 0
Rings
TPSA 87.57
Hetero Atoms 5
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 41.00 to 44.00
Boiling Point (°C@760.00mm Hg) 158.00 
Vapor Pressure (mmHg@25.00 °C) 2.2
Vapor Density (Air =1) 3.4
Fraction Csp3 0.22
LogP -0.929
iLOGP 1.08
XLOGP3 -1.52
WLOGP 0.64
MLOGP -1.11
ESOL Log S -0.08
ESOL Solubility (mg/ml) 138
ESOL Solubility (mol/l) 0.835
ESOL Class: esol_class Very soluble
Ali Log S 0.70
Ali Solubility (mg/ml) 821
Ali Solubility (mol/l) 4.97
Ali Class Highly soluble
Silicos-IT LogSw -1.86
Silicos-IT Solubility (mg/ml) 2.3
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) null
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 2