EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8VEO649985
EPA CompTox	DTXSID0047086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8VEO649985

EPA CompTox

DTXSID0047086


InChI Key	BSAIUMLZVGUGKX-BQYQJAHWSA-N
Smiles	CCCCCCC=CC=O
InChI	InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+

InChI Key

BSAIUMLZVGUGKX-BQYQJAHWSA-N

Smiles

CCCCCCC=CC=O

InChI

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+

Property Name	Value
Molecular Formula	C9H16O
Molecular Weight	140.12
AlogP	2.71
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H16O

Molecular Weight

140.12

AlogP

2.71

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	18829-56-6
NORMAN SUSDAT
FDA SRS	8VEO649985
PubChem	5283335
ChemSpider	4446456.0

Resources

Reference

CAS NUMBER

18829-56-6

NORMAN SUSDAT

FDA SRS

8VEO649985

PubChem

5283335

ChemSpider

4446456.0

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

(E)-2-NONENAL

Structure

Physicochemical Descriptors

Cross References