EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8F7V3A7CCX
EPA CompTox	DTXSID2062791

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8F7V3A7CCX

EPA CompTox

DTXSID2062791


InChI Key	VIKQYIINCNAGJW-UHFFFAOYSA-N
Smiles	CCCCCC/C=C(/CCCCC)C=O
InChI	InChI=1S/C14H26O/c1-3-5-7-8-10-12-14(13-15)11-9-6-4-2/h12-13H,3-11H2,1-2H3/b14-12-

InChI Key

VIKQYIINCNAGJW-UHFFFAOYSA-N

Smiles

CCCCCC/C=C(/CCCCC)C=O

InChI

InChI=1S/C14H26O/c1-3-5-7-8-10-12-14(13-15)11-9-6-4-2/h12-13H,3-11H2,1-2H3/b14-12-

Property Name	Value
Molecular Formula	C14H26O1
Molecular Weight	210.2
AlogP	4.66
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H26O1

Molecular Weight

210.2

AlogP

4.66

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	49562-91-6
NORMAN SUSDAT
FDA SRS	8F7V3A7CCX
PubChem	102360
ChemSpider	4516700.0

Resources

Reference

CAS NUMBER

49562-91-6

NORMAN SUSDAT

FDA SRS

8F7V3A7CCX

PubChem

102360

ChemSpider

4516700.0

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

2-PENTYL-2-NONENAL

Structure

Physicochemical Descriptors

Cross References