EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Z4VCG9QTK
EPA CompTox	DTXSID30191197

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Z4VCG9QTK

EPA CompTox

DTXSID30191197


InChI Key	FKAKGSJLTBVQOP-UHFFFAOYSA-N
Smiles	CC(=O)OCC(=C)COC(=O)C
InChI	InChI=1S/C8H12O4/c1-6(4-11-7(2)9)5-12-8(3)10/h1,4-5H2,2-3H3

InChI Key

FKAKGSJLTBVQOP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H12O4/c1-6(4-11-7(2)9)5-12-8(3)10/h1,4-5H2,2-3H3

Property Name	Value
Molecular Formula	C8H12O4
Molecular Weight	172.07
AlogP	0.67
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H12O4

Molecular Weight

172.07

AlogP

0.67

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3775-29-9
NORMAN SUSDAT
FDA SRS	2Z4VCG9QTK
PubChem	77404
ChemSpider	69816.0

Resources

Reference

CAS NUMBER

3775-29-9

NORMAN SUSDAT

FDA SRS

2Z4VCG9QTK

PubChem

77404

ChemSpider

69816.0

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-METHYLENEPROPANE-1,3-DIYL DIACETATE

Structure

Physicochemical Descriptors

Cross References