EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U66V25TBO0
EPA CompTox	DTXSID90885242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U66V25TBO0

EPA CompTox

DTXSID90885242


InChI Key	POIARNZEYGURDG-UHFFFAOYSA-N
Smiles	CC=CC(=O)C1=C(C)C=CCC1(C)C
InChI	InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3

InChI Key

POIARNZEYGURDG-UHFFFAOYSA-N

Smiles

CC=CC(=O)C1=C(C)C=CCC1(C)C

InChI

InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3

Property Name	Value
Molecular Formula	C13H18O
Molecular Weight	190.14
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O

Molecular Weight

190.14

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	23726-93-4
NORMAN SUSDAT
FDA SRS	U66V25TBO0

Resources

Reference

CAS NUMBER

23726-93-4

NORMAN SUSDAT

FDA SRS

U66V25TBO0

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

DAMASCENONE

Structure

Physicochemical Descriptors

Cross References