Phyto4Health

Dibutyl Phthalate

Representations & DB's id
ChEBI: CHEBI:34687
ChEMBL: CHEMBL272485
PubChem: 3026
IUPAC: dibutyl benzene-1,2-dicarboxylate
Standard InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Standard InChI Key: DOIRQSBPFJWKBE-UHFFFAOYSA-N
SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC

Molecular propeties
AlogP: 3.6
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 0
Rotatable bonds: 8
Number of rings: 1
Molecular Weight: 278.15
Topological polar surface area: 52.6
Number of aromatic rings: 1
Fsp3: 0.5
Number of carbons: 16

Plant sources

Part of plant Plant name Ref.
RubraPanax ginseng
RubraPanax ginseng
FructusSchisandra chinensis
FlosTussilago farfara
PlantVitis vinifera

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency12589.3 nMThyroid stimulating hormone receptorP16473
Potency56234.1 nMTyrosyl-DNA phosphodiesterase 1Q9NUW8
Potency28183.8 nMLethal(3)malignant brain tumor-like protein 1Q9Y468
Potency12589.3 nMThyroid stimulating hormone receptorP16473
Potency70794.6 nMLysine-specific demethylase 4AO75164
Potency50118.7 nMBromodomain adjacent to zinc finger domain protein 2BQ9UIF8
Potency6309.6 nMAtaxin-2Q99700
Potency28183.8 nMGlucagon-like peptide 1 receptorP43220
Potency6682.4 nMNuclear receptor ROR-gammaP51449