EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	89KL6SB7QS
EPA CompTox	DTXSID6072631

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

89KL6SB7QS

EPA CompTox

DTXSID6072631


InChI Key	BGAYGLVXLJBTTR-UHFFFAOYSA-N
Smiles	C/C=C(CCCCCCCC=C)/C=O
InChI	InChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h3-4,12H,1,5-11H2,2H3/b13-4+

InChI Key

BGAYGLVXLJBTTR-UHFFFAOYSA-N

Smiles

C/C=C(CCCCCCCC=C)/C=O

InChI

InChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h3-4,12H,1,5-11H2,2H3/b13-4+

Property Name	Value
Molecular Formula	C13H22O1
Molecular Weight	194.17
AlogP	4.05
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H22O1

Molecular Weight

194.17

AlogP

4.05

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	72894-14-5
NORMAN SUSDAT
FDA SRS	89KL6SB7QS
PubChem	166345
ChemSpider	4945536.0

Resources

Reference

CAS NUMBER

72894-14-5

NORMAN SUSDAT

FDA SRS

89KL6SB7QS

PubChem

166345

ChemSpider

4945536.0

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

10-UNDECENAL, 2-ETHYLIDENE-

Structure

Physicochemical Descriptors

Cross References