EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E3392891K
EPA CompTox	DTXSID8047345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E3392891K

EPA CompTox

DTXSID8047345


InChI Key	IWXNYAIICFKCTM-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChI	InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

InChI Key

IWXNYAIICFKCTM-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O

InChI

InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

Property Name	Value
Molecular Formula	C12H17N3O3S
Molecular Weight	283.1
AlogP	1.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	116.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H17N3O3S

Molecular Weight

283.1

AlogP

1.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

116.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	159138-80-4
NORMAN SUSDAT
FDA SRS	7E3392891K
PubChem	151172

Resources

Reference

CAS NUMBER

159138-80-4

NORMAN SUSDAT

FDA SRS

7E3392891K

PubChem

151172

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

CARIPORIDE

Structure

Physicochemical Descriptors

Cross References