EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9O1364HRDW
EPA CompTox	DTXSID00866744

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9O1364HRDW

EPA CompTox

DTXSID00866744


InChI Key	XLFYWCDNLLZTIW-UHFFFAOYSA-N
Smiles	CCCCCC(CO)C(C)=O
InChI	InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

InChI Key

XLFYWCDNLLZTIW-UHFFFAOYSA-N

Smiles

CCCCCC(CO)C(C)=O

InChI

InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H18O2
Molecular Weight	158.13
AlogP	1.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H18O2

Molecular Weight

158.13

AlogP

1.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	59191-78-5
NORMAN SUSDAT
FDA SRS	9O1364HRDW
PubChem	62148
ChemSpider	55979.0

Resources

Reference

CAS NUMBER

59191-78-5

NORMAN SUSDAT

FDA SRS

9O1364HRDW

PubChem

62148

ChemSpider

55979.0

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

2-OCTANONE, 3-(HYDROXYMETHYL)-

Structure

Physicochemical Descriptors

Cross References