EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NA9GM10X6C
EPA CompTox	DTXSID60976813

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NA9GM10X6C

EPA CompTox

DTXSID60976813


InChI Key	QHWHSLRQADANCK-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C2=C3C=C(C)SC3=Nc4ccc(F)cc4N2
InChI	InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,13H,5-8H2,1-2H3

InChI Key

QHWHSLRQADANCK-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C2=C3C=C(C)SC3=Nc4ccc(F)cc4N2

InChI

InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,13H,5-8H2,1-2H3

Property Name	Value
Molecular Formula	C17H19F1N4S1
Molecular Weight	330.13
AlogP	3.41
Hydrogen Bond Acceptor	5.0
Polar Surface Area	31.2
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H19F1N4S1

Molecular Weight

330.13

AlogP

3.41

Hydrogen Bond Acceptor

5.0

Polar Surface Area

31.2

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	61325-80-2
NORMAN SUSDAT
FDA SRS	NA9GM10X6C

Resources

Reference

CAS NUMBER

61325-80-2

NORMAN SUSDAT

FDA SRS

NA9GM10X6C

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

FLUMEZAPINE

Structure

Physicochemical Descriptors

Cross References