EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T750UM24H8
EPA CompTox	DTXSID50161236

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T750UM24H8

EPA CompTox

DTXSID50161236


InChI Key	AVLFZIQGTSJQPL-VPQWPZGESA-N
Smiles	Nc1scc(n1)C(=N/O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)SCSc4cn[nH]n4
InChI	InChI=1S/C15H14N8O5S4/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7/h1-2,8-9,13H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22)/t8?,9-,13-/m1/s1

InChI Key

AVLFZIQGTSJQPL-VPQWPZGESA-N

Smiles

Nc1scc(n1)C(=N/O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)SCSc4cn[nH]n4

InChI

InChI=1S/C15H14N8O5S4/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7/h1-2,8-9,13H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22)/t8?,9-,13-/m1/s1

Property Name	Value
Molecular Formula	C15H14N8O5S4
Molecular Weight	514.0
AlogP	1.5
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	200.84
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C15H14N8O5S4

Molecular Weight

514.0

AlogP

1.5

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

200.84

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	140128-74-1
NORMAN SUSDAT
FDA SRS	T750UM24H8

Resources

Reference

CAS NUMBER

140128-74-1

NORMAN SUSDAT

FDA SRS

T750UM24H8

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

CEFMATILEN

Structure

Physicochemical Descriptors

Cross References