EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PR88TZB3LN
EPA CompTox	DTXSID10171371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PR88TZB3LN

EPA CompTox

DTXSID10171371


InChI Key	BYZKRKXJSNSHEE-UHFFFAOYSA-N
Smiles	CCn1c(=O)c2cccc3c2c1ccc3
InChI	InChI=1S/C13H11NO/c1-2-14-11-8-4-6-9-5-3-7-10(12(9)11)13(14)15/h3-8H,2H2,1H3

InChI Key

BYZKRKXJSNSHEE-UHFFFAOYSA-N

Smiles

CCn1c(=O)c2cccc3c2c1ccc3

InChI

InChI=1S/C13H11NO/c1-2-14-11-8-4-6-9-5-3-7-10(12(9)11)13(14)15/h3-8H,2H2,1H3

Property Name	Value
Molecular Formula	C13H11N1O1
Molecular Weight	197.08
AlogP	2.82
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H11N1O1

Molecular Weight

197.08

AlogP

2.82

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1830-56-4
NORMAN SUSDAT
FDA SRS	PR88TZB3LN
PubChem	74592
ChemSpider	67169.0

Resources

Reference

CAS NUMBER

1830-56-4

NORMAN SUSDAT

FDA SRS

PR88TZB3LN

PubChem

74592

ChemSpider

67169.0

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

1-ETHYLBENZ(CD)INDOL-2(1H)-ONE

Structure

Physicochemical Descriptors

Cross References