4-Methoxybenzoicacid Details
: IUPAC Name
4-Methoxybenzoicacid
:Chemical Class
:CAS Registry Number
105-13-5
:Description
:Fragrance Type
NA
Physical and Chemical properties
PUBCHEM ID | 7478 |
Molecular Weight (mg/mol) | 152.152 |
Molecular Formula | C8H10O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 4 |
IUPAC Name | 4-Methoxybenzoicacid |
Canonical SMILES | COc1ccc(CO)cc1 |
PUBCHEM IUPAC INCHIKEY | MSHFRERJPWKJFX-UHFFFAOYSA-N |
Solubility Level | 4 |
Vapour Pressure | -2.116 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 35.53 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 1.443 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Single-Carcinogen |
Rat Female FDA | Non-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 0.839205 |
Ocular Irritancy | Mild |
Hepatotoxic#Prediction | 1 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | None |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
105-13-5 |
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2 |
105-13-5 |
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3 |
105-13-5 |
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4 |
105-13-5 |
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