EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PCO4O32860
EPA CompTox	DTXSID10164980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PCO4O32860

EPA CompTox

DTXSID10164980


InChI Key	ADHQLIGSIQGNBW-UHFFFAOYSA-N
Smiles	O=C(c1c[nH]c2c1cccc2)c1ccccc1
InChI	InChI=1S/C15H11NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H

InChI Key

ADHQLIGSIQGNBW-UHFFFAOYSA-N

Smiles

O=C(c1c[nH]c2c1cccc2)c1ccccc1

InChI

InChI=1S/C15H11NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H

Property Name	Value
Molecular Formula	C15H11N1O1
Molecular Weight	221.08
AlogP	3.4
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.86
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H11N1O1

Molecular Weight

221.08

AlogP

3.4

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.86

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	15224-25-6
NORMAN SUSDAT
FDA SRS	PCO4O32860
PubChem	84845
ChemSpider	76537.0

Resources

Reference

CAS NUMBER

15224-25-6

NORMAN SUSDAT

FDA SRS

PCO4O32860

PubChem

84845

ChemSpider

76537.0

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

3-BENZOYLINDOLE

Structure

Physicochemical Descriptors

Cross References