EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	28O5C1J38A
EPA CompTox	DTXSID90199533

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

28O5C1J38A

EPA CompTox

DTXSID90199533


InChI Key	SOYCMDCMZDHQFP-UHFFFAOYSA-N
Smiles	Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1
InChI	InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)

InChI Key

SOYCMDCMZDHQFP-UHFFFAOYSA-N

Smiles

Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1

InChI

InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)

Property Name	Value
Molecular Formula	C15H13N1O3
Molecular Weight	255.09
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	80.39
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H13N1O3

Molecular Weight

255.09

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

80.39

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51579-82-9
NORMAN SUSDAT
FDA SRS	28O5C1J38A
PubChem	2136
ChemSpider	2051.0

Resources

Reference

CAS NUMBER

51579-82-9

NORMAN SUSDAT

FDA SRS

28O5C1J38A

PubChem

2136

ChemSpider

2051.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AMFENAC

Structure

Physicochemical Descriptors

Cross References