EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8NVY8268MY
EPA CompTox	DTXSID70216717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8NVY8268MY

EPA CompTox

DTXSID70216717


InChI Key	RXACEEPNTRHYBQ-UHFFFAOYSA-N
Smiles	OC(=O)CNC(=O)CNC(=O)CNC(=O)CS
InChI	InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

InChI Key

RXACEEPNTRHYBQ-UHFFFAOYSA-N

Smiles

OC(=O)CNC(=O)CNC(=O)CNC(=O)CS

InChI

InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

Property Name	Value
Molecular Formula	C8H13N3O5S1
Molecular Weight	263.06
AlogP	-0.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	135.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H13N3O5S1

Molecular Weight

263.06

AlogP

-0.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

135.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	66516-09-4
NORMAN SUSDAT
FDA SRS	8NVY8268MY

Resources

Reference

CAS NUMBER

66516-09-4

NORMAN SUSDAT

FDA SRS

8NVY8268MY

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

MERTIATIDE

Structure

Physicochemical Descriptors

Cross References