Acetyl tributyl citrate Details
: IUPAC Name
Tributylacetylcitrate
:Chemical Class
:CAS Registry Number
77-90-7
:Description
:Fragrance Type
herbaceous
Physical and Chemical properties
| PUBCHEM ID | 6505 |
| Molecular Weight (mg/mol) | 402.492 |
| Molecular Formula | C20H34O8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | Tributylacetylcitrate |
| Canonical SMILES | CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC |
| PUBCHEM IUPAC INCHIKEY | QZCLKYGREBVARF-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -6.059 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 29.96 |
| BBB Level | 4 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.723 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.92693 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 77-90-7 | CYP11A1 | Homo sapiens | 2-acetyltributylcitrate results in increased expression of CYP11A1 mRNA | increases^expression | 28235592 |
| 2 | 77-90-7 | CYP11B2 | Homo sapiens | 2-acetyltributylcitrate results in increased expression of CYP11B2 mRNA | increases^expression | 28235592 |
| 3 | 77-90-7 | CYP17A1 | Homo sapiens | 2-acetyltributylcitrate results in decreased expression of CYP17A1 mRNA | decreases^expression | 28235592 |
| 4 | 77-90-7 | CYP21A2 | Homo sapiens | 2-acetyltributylcitrate results in increased expression of CYP21A2 mRNA | increases^expression | 28235592 |
| 5 | 77-90-7 | CYP3A23/3A1 | Rattus norvegicus | 2-acetyltributylcitrate results in increased expression of CYP3A23/3A1 mRNA | increases^expression | 21742782 |
| 6 | 77-90-7 | CYP3A4 | Homo sapiens | 2-acetyltributylcitrate promotes the reaction [Calcitriol results in increased expression of CYP3A4 mRNA] | increases^expression|increases^reaction | 21742782 |
| 7 | 77-90-7 | CYP3A4 | Homo sapiens | 2-acetyltributylcitrate promotes the reaction [NR1I2 protein results in increased expression of CYP3A4 mRNA] | increases^expression|increases^reaction | 21742782 |
| 8 | 77-90-7 | CYP3A4 | Homo sapiens | 2-acetyltributylcitrate results in increased activity of CYP3A4 protein | increases^activity | 21742782 |
| 9 | 77-90-7 | CYP3A4 | Homo sapiens | 2-acetyltributylcitrate results in increased expression of CYP3A4 mRNA | increases^expression | 21742782 |
| 10 | 77-90-7 | CYP3A4 | Homo sapiens | Calcitriol promotes the reaction [2-acetyltributylcitrate results in increased activity of CYP3A4 protein] | increases^activity|increases^reaction | 21742782 |
| 11 | 77-90-7 | CYP3A4 | Homo sapiens | Calcitriol promotes the reaction [2-acetyltributylcitrate results in increased expression of CYP3A4 mRNA] | increases^expression|increases^reaction | 21742782 |
| 12 | 77-90-7 | CYP3A4 | Homo sapiens | NR1I2 protein affects the reaction [2-acetyltributylcitrate results in increased expression of CYP3A4 mRNA] | affects^reaction|increases^expression | 21742782 |
| 13 | 77-90-7 | HSD3B2 | Homo sapiens | 2-acetyltributylcitrate results in increased expression of HSD3B2 mRNA | increases^expression | 28235592 |
| 14 | 77-90-7 | NCOA1 | Homo sapiens | 2-acetyltributylcitrate promotes the reaction [NCOA1 protein binds to NR1I2 protein] | affects^binding|increases^reaction | 21742782 |
| 15 | 77-90-7 | NCOA2 | Homo sapiens | 2-acetyltributylcitrate promotes the reaction [NCOA2 protein binds to NR1I2 protein] | affects^binding|increases^reaction | 21742782 |
| 16 | 77-90-7 | NR1I2 | Canis lupus familiaris | 2-acetyltributylcitrate results in increased activity of NR1I2 protein | increases^activity | 21742782 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 77-90-7 | Acetyl tributyl citrate |
Compound Image
2D Structure
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