EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J463KL3E8Q
EPA CompTox	DTXSID80179046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J463KL3E8Q

EPA CompTox

DTXSID80179046


InChI Key	QKFICTUTRIMBEX-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)C(=O)c1ccccc1
InChI	InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3

InChI Key

QKFICTUTRIMBEX-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)C(=O)c1ccccc1

InChI

InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3

Property Name	Value
Molecular Formula	C15H12O2
Molecular Weight	224.08
AlogP	3.06
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	34.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H12O2

Molecular Weight

224.08

AlogP

3.06

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

34.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2431-00-7
NORMAN SUSDAT
FDA SRS	J463KL3E8Q
PubChem	75511
ChemSpider	68037.0

Resources

Reference

CAS NUMBER

2431-00-7

NORMAN SUSDAT

FDA SRS

J463KL3E8Q

PubChem

75511

ChemSpider

68037.0

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

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Structure

Physicochemical Descriptors

Cross References