EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	081VVC9H34
EPA CompTox	DTXSID0047161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

081VVC9H34

EPA CompTox

DTXSID0047161


InChI Key	TZJLGGWGVLADDN-UHFFFAOYSA-N
Smiles	CC(=O)CCc1ccc2OCOc2c1
InChI	InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

InChI Key

TZJLGGWGVLADDN-UHFFFAOYSA-N

Smiles

CC(=O)CCc1ccc2OCOc2c1

InChI

InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

Property Name	Value
Molecular Formula	C11H12O3
Molecular Weight	192.08
AlogP	1.94
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H12O3

Molecular Weight

192.08

AlogP

1.94

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	55418-52-5
NORMAN SUSDAT
FDA SRS	081VVC9H34
PubChem	62098
ChemSpider	55934.0

Resources

Reference

CAS NUMBER

55418-52-5

NORMAN SUSDAT

FDA SRS

081VVC9H34

PubChem

62098

ChemSpider

55934.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PIPERONYL ACETONE

Structure

Physicochemical Descriptors

Cross References