EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90233663

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90233663


InChI Key	SMXFPNDYEFSMBP-UHFFFAOYSA-N
Smiles	CCCCCCCCCOCC=O
InChI	InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-10-13-11-9-12/h9H,2-8,10-11H2,1H3

InChI Key

SMXFPNDYEFSMBP-UHFFFAOYSA-N

Smiles

CCCCCCCCCOCC=O

InChI

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-10-13-11-9-12/h9H,2-8,10-11H2,1H3

Property Name	Value
Molecular Formula	C11H22O2
Molecular Weight	186.16
AlogP	2.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H22O2

Molecular Weight

186.16

AlogP

2.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	84681-88-9
NORMAN SUSDAT
PubChem	16205517
ChemSpider	8578.0

Resources

Reference

CAS NUMBER

84681-88-9

NORMAN SUSDAT

PubChem

16205517

ChemSpider

8578.0

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

(NONYLOXY)ACETALDEHYDE

Structure

Physicochemical Descriptors

Cross References