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Acetyl tributyl citrate Details

: IUPAC Name
Tributylacetylcitrate
:Chemical Class
:CAS Registry Number
77-90-7
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID6505
Molecular Weight (mg/mol)402.492
Molecular FormulaC20H34O8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameTributylacetylcitrate
Canonical SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
PUBCHEM IUPAC INCHIKEYQZCLKYGREBVARF-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-6.059

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA29.96
BBB Level4
Absorption Level0
EXT PPB#Prediction0
AlogP983.723
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.92693
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed 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 DetailsReferences (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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