EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	56CC3I2OAK
EPA CompTox	DTXSID30438655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

56CC3I2OAK

EPA CompTox

DTXSID30438655


InChI Key	QIXQGVQLBPQVOR-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CNC4=CC=CC=C43
InChI	InChI=1S/C19H13NO/c21-19(17-12-20-18-11-4-3-9-15(17)18)16-10-5-7-13-6-1-2-8-14(13)16/h1-12,20H

InChI Key

QIXQGVQLBPQVOR-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CNC4=CC=CC=C43

InChI

InChI=1S/C19H13NO/c21-19(17-12-20-18-11-4-3-9-15(17)18)16-10-5-7-13-6-1-2-8-14(13)16/h1-12,20H

Property Name	Value
Molecular Formula	C19H13N1O1
Molecular Weight	271.1
AlogP	4.55
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.86
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H13N1O1

Molecular Weight

271.1

AlogP

4.55

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.86

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	109555-87-5
NORMAN SUSDAT
FDA SRS	56CC3I2OAK
PubChem	10355825
ChemSpider	8531277.0

Resources

Reference

CAS NUMBER

109555-87-5

NORMAN SUSDAT

FDA SRS

56CC3I2OAK

PubChem

10355825

ChemSpider

8531277.0

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-(1-NAPHTHOYL)INDOLE

Structure

Physicochemical Descriptors

Cross References