EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	57OG4Q7B6Y
EPA CompTox	DTXSID10176563

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

57OG4Q7B6Y

EPA CompTox

DTXSID10176563


InChI Key	ALDSXDRDRWDASQ-UHFFFAOYSA-N
Smiles	OC(=O)Cc1cc(ccc1)C(=O)c1ccccc1
InChI	InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)

InChI Key

ALDSXDRDRWDASQ-UHFFFAOYSA-N

Smiles

OC(=O)Cc1cc(ccc1)C(=O)c1ccccc1

InChI

InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)

Property Name	Value
Molecular Formula	C15H12O3
Molecular Weight	240.08
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H12O3

Molecular Weight

240.08

AlogP

2.54

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	22071-22-3
NORMAN SUSDAT
FDA SRS	57OG4Q7B6Y
PubChem	30931
ChemSpider	28699.0

Resources

Reference

CAS NUMBER

22071-22-3

NORMAN SUSDAT

FDA SRS

57OG4Q7B6Y

PubChem

30931

ChemSpider

28699.0

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

(3-BENZOYLPHENYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References