dibutyl phthalate   Click here for help

GtoPdb Ligand ID: 6295

Synonyms: di-n-butyl phthalate | n-butyl phthalate | nutyl phthalate
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 52.6
Molecular weight 278.15
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCOC(=O)c1ccccc1C(=O)OCCCC
Isomeric SMILES CCCCOC(=O)c1ccccc1C(=O)OCCCC
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
InChI Key DOIRQSBPFJWKBE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
dibutyl benzene-1,2-dicarboxylate
Synonyms Click here for help
di-n-butyl phthalate | n-butyl phthalate | nutyl phthalate
Database Links Click here for help
CAS Registry No. 84-74-2 (source: SciFinder)
ChEMBL Ligand CHEMBL272485
DrugCentral Ligand 4414
GtoPdb PubChem SID 178102915
PubChem CID 3026
RCSB PDB Ligand DB7
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Wikipedia Dibutyl phthalate