EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZB5XA3GD0I
EPA CompTox	DTXSID3060372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZB5XA3GD0I

EPA CompTox

DTXSID3060372


InChI Key	BVQVLAIMHVDZEL-UHFFFAOYSA-N
Smiles	CC(=O)C(=O)c1ccccc1
InChI	InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3

InChI Key

BVQVLAIMHVDZEL-UHFFFAOYSA-N

Smiles

CC(=O)C(=O)c1ccccc1

InChI

InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3

Property Name	Value
Molecular Formula	C9H8O2
Molecular Weight	148.05
AlogP	1.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H8O2

Molecular Weight

148.05

AlogP

1.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	579-07-7
NORMAN SUSDAT
FDA SRS	ZB5XA3GD0I
PubChem	11363
ChemSpider	10885.0

Resources

Reference

CAS NUMBER

579-07-7

NORMAN SUSDAT

FDA SRS

ZB5XA3GD0I

PubChem

11363

ChemSpider

10885.0

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

1-PHENYL-1,2-PROPANEDIONE

Structure

Physicochemical Descriptors

Cross References