EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7L26S7BW06
EPA CompTox	DTXSID60885476

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7L26S7BW06

EPA CompTox

DTXSID60885476


InChI Key	UVIUIIFPIWRILL-XBLVEGMJSA-N
Smiles	CCCCCC/C=C/C=C/C=O
InChI	InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+

InChI Key

UVIUIIFPIWRILL-XBLVEGMJSA-N

Smiles

CCCCCC/C=C/C=C/C=O

InChI

InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+

Property Name	Value
Molecular Formula	C11H18O1
Molecular Weight	166.14
AlogP	3.27
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H18O1

Molecular Weight

166.14

AlogP

3.27

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	30361-29-6
NORMAN SUSDAT
FDA SRS	7L26S7BW06
PubChem	5367531
ChemSpider	4519025.0

Resources

Reference

CAS NUMBER

30361-29-6

NORMAN SUSDAT

FDA SRS

7L26S7BW06

PubChem

5367531

ChemSpider

4519025.0

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

2,4-UNDECADIENAL, (2E,4E)-

Structure

Physicochemical Descriptors

Cross References