EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5LYW6L73J4
EPA CompTox	DTXSID00188776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5LYW6L73J4

EPA CompTox

DTXSID00188776


InChI Key	QNXYZQSFDTZEBK-UHFFFAOYSA-N
Smiles	OCCCCCCCCCCC=C
InChI	InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,13H,1,3-12H2

InChI Key

QNXYZQSFDTZEBK-UHFFFAOYSA-N

Smiles

OCCCCCCCCCCC=C

InChI

InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,13H,1,3-12H2

Property Name	Value
Molecular Formula	C12H24O1
Molecular Weight	184.18
AlogP	3.68
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H24O1

Molecular Weight

184.18

AlogP

3.68

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	35289-31-7
NORMAN SUSDAT
FDA SRS	5LYW6L73J4
PubChem	520725
ChemSpider	454207.0

Resources

Reference

CAS NUMBER

35289-31-7

NORMAN SUSDAT

FDA SRS

5LYW6L73J4

PubChem

520725

ChemSpider

454207.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DODEC-11-ENOL

Structure

Physicochemical Descriptors

Cross References