EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RIN11UTO8H
EPA CompTox	DTXSID2071946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RIN11UTO8H

EPA CompTox

DTXSID2071946


InChI Key	DIGXOCVEAAIPAN-UHFFFAOYSA-N
Smiles	CCCCOC(=O)/C=CC(=O)OCC=C
InChI	InChI=1S/C11H16O4/c1-3-5-9-15-11(13)7-6-10(12)14-8-4-2/h4,6-7H,2-3,5,8-9H2,1H3/b7-6-

InChI Key

DIGXOCVEAAIPAN-UHFFFAOYSA-N

Smiles

CCCCOC(=O)/C=CC(=O)OCC=C

InChI

InChI=1S/C11H16O4/c1-3-5-9-15-11(13)7-6-10(12)14-8-4-2/h4,6-7H,2-3,5,8-9H2,1H3/b7-6-

Property Name	Value
Molecular Formula	C11H16O4
Molecular Weight	212.1
AlogP	1.62
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	52.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H16O4

Molecular Weight

212.1

AlogP

1.62

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

52.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68969-35-7
NORMAN SUSDAT
FDA SRS	RIN11UTO8H
PubChem	111988
ChemSpider	4942246.0

Resources

Reference

CAS NUMBER

68969-35-7

NORMAN SUSDAT

FDA SRS

RIN11UTO8H

PubChem

111988

ChemSpider

4942246.0

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

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Structure

Physicochemical Descriptors

Cross References