EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9S19N7N2QK
EPA CompTox	DTXSID7047562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9S19N7N2QK

EPA CompTox

DTXSID7047562


InChI Key	JNWQKXUWZWKUAY-JQEGGOPCSA-N
Smiles	CC/C=C/CCOC(=O)C(/C)=C/C
InChI	InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+

InChI Key

JNWQKXUWZWKUAY-JQEGGOPCSA-N

Smiles

CC/C=C/CCOC(=O)C(/C)=C/C

InChI

InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+

Property Name	Value
Molecular Formula	C11H18O2
Molecular Weight	182.13
AlogP	2.85
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H18O2

Molecular Weight

182.13

AlogP

2.85

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	67883-79-8
NORMAN SUSDAT
FDA SRS	9S19N7N2QK
PubChem	6034479
ChemSpider	4786039.0

Resources

Reference

CAS NUMBER

67883-79-8

NORMAN SUSDAT

FDA SRS

9S19N7N2QK

PubChem

6034479

ChemSpider

4786039.0

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

(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE

Structure

Physicochemical Descriptors

Cross References