EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80212922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80212922


InChI Key	HACYJIJMLQDPDS-UHFFFAOYSA-N
Smiles	CC(C)C(=O)OCC(C)(C)COC(=O)C(C)C
InChI	InChI=1S/C13H24O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h9-10H,7-8H2,1-6H3

InChI Key

HACYJIJMLQDPDS-UHFFFAOYSA-N

Smiles

CC(C)C(=O)OCC(C)(C)COC(=O)C(C)C

InChI

InChI=1S/C13H24O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h9-10H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C13H24O4
Molecular Weight	244.17
AlogP	2.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H24O4

Molecular Weight

244.17

AlogP

2.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	63512-34-5
NORMAN SUSDAT
PubChem	99510
ChemSpider	89902.0

Resources

Reference

CAS NUMBER

63512-34-5

NORMAN SUSDAT

PubChem

99510

ChemSpider

89902.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2-DIMETHYLPROPANE-1,3-DIYL BISISOBUTYRATE

Structure

Physicochemical Descriptors

Cross References