EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EDK3Z2X1IV
EPA CompTox	DTXSID30190004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EDK3Z2X1IV

EPA CompTox

DTXSID30190004


InChI Key	SOOXXPIIPHUERK-UHFFFAOYSA-N
Smiles	CC(C)c1c(C(=O)c2cnccc2)c2c([nH]1)cccc2
InChI	InChI=1S/C17H16N2O/c1-11(2)16-15(13-7-3-4-8-14(13)19-16)17(20)12-6-5-9-18-10-12/h3-11,19H,1-2H3

InChI Key

SOOXXPIIPHUERK-UHFFFAOYSA-N

Smiles

CC(C)c1c(C(=O)c2cnccc2)c2c([nH]1)cccc2

InChI

InChI=1S/C17H16N2O/c1-11(2)16-15(13-7-3-4-8-14(13)19-16)17(20)12-6-5-9-18-10-12/h3-11,19H,1-2H3

Property Name	Value
Molecular Formula	C17H16N2O1
Molecular Weight	264.13
AlogP	3.92
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	45.75
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H16N2O1

Molecular Weight

264.13

AlogP

3.92

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

45.75

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	36504-64-0
NORMAN SUSDAT
FDA SRS	EDK3Z2X1IV
PubChem	65796
ChemSpider	59213.0

Resources

Reference

CAS NUMBER

36504-64-0

NORMAN SUSDAT

FDA SRS

EDK3Z2X1IV

PubChem

65796

ChemSpider

59213.0

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

NICTINDOLE

Structure

Physicochemical Descriptors

Cross References