EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99807U412Y
EPA CompTox	DTXSID90865827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99807U412Y

EPA CompTox

DTXSID90865827


InChI Key	UFLRJROFPAGRPN-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C(=S)Nc2ccc(Nc3ccc(cc3)[N+]([O-])=O)cc2
InChI	InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)

InChI Key

UFLRJROFPAGRPN-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C(=S)Nc2ccc(Nc3ccc(cc3)[N+]([O-])=O)cc2

InChI

InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)

Property Name	Value
Molecular Formula	C18H21N5O2S1
Molecular Weight	371.14
AlogP	3.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	73.68
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H21N5O2S1

Molecular Weight

371.14

AlogP

3.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

73.68

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	36590-19-9
NORMAN SUSDAT
FDA SRS	99807U412Y

Resources

Reference

CAS NUMBER

36590-19-9

NORMAN SUSDAT

FDA SRS

99807U412Y

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

AMOCARZINE

Structure

Physicochemical Descriptors

Cross References