EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2R7O1ET613
EPA CompTox	DTXSID1023497

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2R7O1ET613

EPA CompTox

DTXSID1023497


InChI Key	TVQZAMVBTVNYLA-UHFFFAOYSA-N
Smiles	CC(C(O)=O)c1ccc2Oc3ncccc3Cc2c1
InChI	InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)

InChI Key

TVQZAMVBTVNYLA-UHFFFAOYSA-N

Smiles

CC(C(O)=O)c1ccc2Oc3ncccc3Cc2c1

InChI

InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H13N1O3
Molecular Weight	255.09
AlogP	2.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.42
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H13N1O3

Molecular Weight

255.09

AlogP

2.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.42

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	52549-17-4
NORMAN SUSDAT
FDA SRS	2R7O1ET613
PubChem	4888
ChemSpider	4719.0

Resources

Reference

CAS NUMBER

52549-17-4

NORMAN SUSDAT

FDA SRS

2R7O1ET613

PubChem

4888

ChemSpider

4719.0

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

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Structure

Physicochemical Descriptors

Cross References