EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HFS3HB32J7
EPA CompTox	DTXSID60225333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HFS3HB32J7

EPA CompTox

DTXSID60225333


InChI Key	UVTJKLLUVOTSOB-UHFFFAOYSA-N
Smiles	CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C
InChI	InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3

InChI Key

UVTJKLLUVOTSOB-UHFFFAOYSA-N

Smiles

CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C

InChI

InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3

Property Name	Value
Molecular Formula	C17H16N2O1
Molecular Weight	264.13
AlogP	3.26
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.89
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H16N2O1

Molecular Weight

264.13

AlogP

3.26

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.89

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	7432-25-9
NORMAN SUSDAT
FDA SRS	HFS3HB32J7
PubChem	23914
ChemSpider	22357.0

Resources

Reference

CAS NUMBER

7432-25-9

NORMAN SUSDAT

FDA SRS

HFS3HB32J7

PubChem

23914

ChemSpider

22357.0

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

ETAQUALONE

Structure

Physicochemical Descriptors

Cross References