EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7T7L08Q9JI
EPA CompTox	DTXSID60150919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7T7L08Q9JI

EPA CompTox

DTXSID60150919


InChI Key	WOIGZSBYKGQJGL-UHFFFAOYSA-N
Smiles	C=CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI	InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)

InChI Key

WOIGZSBYKGQJGL-UHFFFAOYSA-N

Smiles

C=CCC1(C(=O)NC(=O)NC1=O)c1ccccc1

InChI

InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)

Property Name	Value
Molecular Formula	C13H12N2O3
Molecular Weight	244.08
AlogP	2.55
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	82.25
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H12N2O3

Molecular Weight

244.08

AlogP

2.55

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

82.25

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	115-43-5
NORMAN SUSDAT
FDA SRS	7T7L08Q9JI
PubChem	8274
ChemSpider	7975.0

Resources

Reference

CAS NUMBER

115-43-5

NORMAN SUSDAT

FDA SRS

7T7L08Q9JI

PubChem

8274

ChemSpider

7975.0

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

PHENALLYMAL

Structure

Physicochemical Descriptors

Cross References