EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y953R7PP90
EPA CompTox	DTXSID4051584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y953R7PP90

EPA CompTox

DTXSID4051584


InChI Key	YCIXWYOBMVNGTB-UHFFFAOYSA-N
Smiles	CCCCCC1=C(C)CCC1=O
InChI	InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

InChI Key

YCIXWYOBMVNGTB-UHFFFAOYSA-N

Smiles

CCCCCC1=C(C)CCC1=O

InChI

InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

Property Name	Value
Molecular Formula	C11H18O1
Molecular Weight	166.14
AlogP	3.25
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H18O1

Molecular Weight

166.14

AlogP

3.25

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1128-08-1
NORMAN SUSDAT
FDA SRS	Y953R7PP90
PubChem	62378
ChemSpider	56166.0

Resources

Reference

CAS NUMBER

1128-08-1

NORMAN SUSDAT

FDA SRS

Y953R7PP90

PubChem

62378

ChemSpider

56166.0

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

DIHYDROJASMONE

Structure

Physicochemical Descriptors

Cross References