EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AMW81O2630
EPA CompTox	DTXSID10201460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AMW81O2630

EPA CompTox

DTXSID10201460


InChI Key	NKXMBTKMOVMBPH-UHFFFAOYSA-N
Smiles	CCC(=O)CC(=O)c1ccccc1
InChI	InChI=1S/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

NKXMBTKMOVMBPH-UHFFFAOYSA-N

Smiles

CCC(=O)CC(=O)c1ccccc1

InChI

InChI=1S/C11H12O2/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Property Name	Value
Molecular Formula	C11H12O2
Molecular Weight	176.08
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12O2

Molecular Weight

176.08

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5331-64-6
NORMAN SUSDAT
FDA SRS	AMW81O2630
PubChem	21408
ChemSpider	20120.0

Resources

Reference

CAS NUMBER

5331-64-6

NORMAN SUSDAT

FDA SRS

AMW81O2630

PubChem

21408

ChemSpider

20120.0

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...

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Last update: Monday, 3 November 2025

PROPIONYL ACETOPHENONE

Structure

Physicochemical Descriptors

Cross References