EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I1XGH66S8P
EPA CompTox	DTXSID0034229

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I1XGH66S8P

EPA CompTox

DTXSID0034229


InChI Key	OALYTRUKMRCXNH-QMMMGPOBSA-N
Smiles	[C@H]1(OC(CC1)=O)CCCCC
InChI	InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1

InChI Key

OALYTRUKMRCXNH-QMMMGPOBSA-N

Smiles

[C@H]1(OC(CC1)=O)CCCCC

InChI

InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.12
AlogP	2.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H16O2

Molecular Weight

156.12

AlogP

2.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	104-61-0
NORMAN SUSDAT
FDA SRS	I1XGH66S8P
PubChem	441574
ChemSpider	390244.0

Resources

Reference

CAS NUMBER

104-61-0

NORMAN SUSDAT

FDA SRS

I1XGH66S8P

PubChem

441574

ChemSpider

390244.0

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

GAMMA-NONANOLACTONE

Structure

Physicochemical Descriptors

Cross References