EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KZ74B5801J
EPA CompTox	DTXSID0052338

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KZ74B5801J

EPA CompTox

DTXSID0052338


InChI Key	CWRKZMLUDFBPAO-VOTSOKGWSA-N
Smiles	[H]C(CCCCC)=C([H])CCC=O
InChI	InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6+

InChI Key

CWRKZMLUDFBPAO-VOTSOKGWSA-N

Smiles

[H]C(CCCCC)=C([H])CCC=O

InChI

InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6+

Property Name	Value
Molecular Formula	C10H18O1
Molecular Weight	154.14
AlogP	3.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18O1

Molecular Weight

154.14

AlogP

3.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	65405-70-1
NORMAN SUSDAT
FDA SRS	KZ74B5801J
PubChem	5702654
ChemSpider	4642955.0

Resources

Reference

CAS NUMBER

65405-70-1

NORMAN SUSDAT

FDA SRS

KZ74B5801J

PubChem

5702654

ChemSpider

4642955.0

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)-4-DECENAL

Structure

Physicochemical Descriptors

Cross References