EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6J9B11MN0K
EPA CompTox	DTXSID4045688

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6J9B11MN0K

EPA CompTox

DTXSID4045688


InChI Key	TZJUVVIWVWFLCD-UHFFFAOYSA-N
Smiles	O=C1N(CCCCN2CCN(CC2)c3ncccn3)[S](=O)(=O)c4ccccc14
InChI	InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

InChI Key

TZJUVVIWVWFLCD-UHFFFAOYSA-N

Smiles

O=C1N(CCCCN2CCN(CC2)c3ncccn3)[S](=O)(=O)c4ccccc14

InChI

InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

Property Name	Value
Molecular Formula	C19H23N5O3S1
Molecular Weight	401.15
AlogP	1.22
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	86.71
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H23N5O3S1

Molecular Weight

401.15

AlogP

1.22

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

86.71

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	95847-70-4
NORMAN SUSDAT
FDA SRS	6J9B11MN0K

Resources

Reference

CAS NUMBER

95847-70-4

NORMAN SUSDAT

FDA SRS

6J9B11MN0K

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

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Structure

Physicochemical Descriptors

Cross References