EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9TV43VH32L
EPA CompTox	DTXSID601313983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9TV43VH32L

EPA CompTox

DTXSID601313983


InChI Key	DOBPEHKISOHXTE-UHFFFAOYSA-N
Smiles	CCCCCCCOC(=O)/C=C/C
InChI	InChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h4,9H,3,5-8,10H2,1-2H3/b9-4+

InChI Key

DOBPEHKISOHXTE-UHFFFAOYSA-N

Smiles

CCCCCCCOC(=O)/C=C/C

InChI

InChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h4,9H,3,5-8,10H2,1-2H3/b9-4+

Property Name	Value
Molecular Formula	C11H20O2
Molecular Weight	184.15
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H20O2

Molecular Weight

184.15

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	18708-84-4
NORMAN SUSDAT
FDA SRS	9TV43VH32L
PubChem	86095
ChemSpider	77124.0

Resources

Reference

CAS NUMBER

18708-84-4

NORMAN SUSDAT

FDA SRS

9TV43VH32L

PubChem

86095

ChemSpider

77124.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BUTENOIC ACID, HEPTYL ESTER

Structure

Physicochemical Descriptors

Cross References