Chlorogenic acid Details
:
IUPAC Name
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
:Chemical Class
Acid
:CAS Registry Number
327-97-9
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 1794427 |
| CAS Registry Number | 327-97-9 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 354.31 |
| Molecular Formula | C16H18O9 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| IUPAC Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Canonical SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| PUBCHEM IUPAC INCHIKEY | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | -0.4 |
| CACTVS TPSA | 165 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | False |
| AlogP98 | -0.34 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.9717 |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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