Chemical Components in the PDB

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DB7 : Summary

Code

DB7

One-letter code

X

Molecule name

dibutyl benzene-1,2-dicarboxylate

Synonyms

Dibutyl phthalate

Systematic names

ProgramVersionName
ACDLabs 12.01 dibutyl benzene-1,2-dicarboxylate
OpenEye OEToolkits 1.7.6 dibutyl benzene-1,2-dicarboxylate

Formula

C16 H22 O4

Formal charge

0

Molecular weight

278.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCCCC)c1ccccc1C(=O)OCCCC
SMILES CACTVS 3.370 CCCCOC(=O)c1ccccc1C(=O)OCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCOC(=O)c1ccccc1C(=O)OCCCC
Canonical SMILES CACTVS 3.370 CCCCOC(=O)c1ccccc1C(=O)OCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCOC(=O)c1ccccc1C(=O)OCCCC

IUPAC 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

IUPAC InChI key

DOIRQSBPFJWKBE-UHFFFAOYSA-N
DB7

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-02

Last modified at

2012-11-02

Status

Released

Obsoleted

Not Assigned