EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	13N3ZG7HNK
EPA CompTox	DTXSID3041740

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

13N3ZG7HNK

EPA CompTox

DTXSID3041740


InChI Key	ATIYVSUEHXWMKF-UHFFFAOYSA-N
Smiles	CC(C)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI	InChI=1S/C17H15NO2/c1-10(2)18-14-9-5-8-13-15(14)17(20)12-7-4-3-6-11(12)16(13)19/h3-10,18H,1-2H3

InChI Key

ATIYVSUEHXWMKF-UHFFFAOYSA-N

Smiles

CC(C)Nc1cccc2c1C(=O)c1ccccc1C2=O

InChI

InChI=1S/C17H15NO2/c1-10(2)18-14-9-5-8-13-15(14)17(20)12-7-4-3-6-11(12)16(13)19/h3-10,18H,1-2H3

Property Name	Value
Molecular Formula	C17H15N1O2
Molecular Weight	265.11
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.17
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H15N1O2

Molecular Weight

265.11

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.17

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	27354-18-3
NORMAN SUSDAT
FDA SRS	13N3ZG7HNK
PubChem	33790
ChemSpider	31143.0

Resources

Reference

CAS NUMBER

27354-18-3

NORMAN SUSDAT

FDA SRS

13N3ZG7HNK

PubChem

33790

ChemSpider

31143.0

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

C.I. SOLVENT RED 169

Structure

Physicochemical Descriptors

Cross References