EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	39Y533Z02M
EPA CompTox	DTXSID0040705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

39Y533Z02M

EPA CompTox

DTXSID0040705


InChI Key	YTRMTPPVNRALON-UHFFFAOYSA-N
Smiles	OC(=O)c1c2ccccc2nc(c1)c1ccccc1
InChI	InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)

InChI Key

YTRMTPPVNRALON-UHFFFAOYSA-N

Smiles

OC(=O)c1c2ccccc2nc(c1)c1ccccc1

InChI

InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)

Property Name	Value
Molecular Formula	C16H11N1O2
Molecular Weight	249.08
AlogP	3.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.19
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H11N1O2

Molecular Weight

249.08

AlogP

3.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.19

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	132-60-5
NORMAN SUSDAT
FDA SRS	39Y533Z02M
PubChem	8593
ChemSpider	8274.0

Resources

Reference

CAS NUMBER

132-60-5

NORMAN SUSDAT

FDA SRS

39Y533Z02M

PubChem

8593

ChemSpider

8274.0

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

CINCHOPHEN

Structure

Physicochemical Descriptors

Cross References