EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KPU1SW45CD
EPA CompTox	DTXSID2041678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KPU1SW45CD

EPA CompTox

DTXSID2041678


InChI Key	YONXEBYXWVCXIV-UHFFFAOYSA-N
Smiles	CCC1OC2(C)CCCC1O2
InChI	InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3

InChI Key

YONXEBYXWVCXIV-UHFFFAOYSA-N

Smiles

CCC1OC2(C)CCCC1O2

InChI

InChI=1S/C9H16O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h7-8H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.12
AlogP	2.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H16O2

Molecular Weight

156.12

AlogP

2.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

18.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	20290-99-7
NORMAN SUSDAT
FDA SRS	KPU1SW45CD

Resources

Reference

CAS NUMBER

20290-99-7

NORMAN SUSDAT

FDA SRS

KPU1SW45CD

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

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Structure

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