EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PW08Y13465
EPA CompTox	DTXSID301016174

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PW08Y13465

EPA CompTox

DTXSID301016174


InChI Key	JSDXOWVAHXDYCU-VXSYNFHWSA-N
Smiles	Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O
InChI	InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

InChI Key

JSDXOWVAHXDYCU-VXSYNFHWSA-N

Smiles

Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O

InChI

InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

Property Name	Value
Molecular Formula	C16H21N7O7S3
Molecular Weight	519.07
AlogP	-1.0
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	206.35
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C16H21N7O7S3

Molecular Weight

519.07

AlogP

-1.0

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

206.35

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	84305-41-9
NORMAN SUSDAT
FDA SRS	PW08Y13465
PubChem	71141
ChemSpider	64286.0

Resources

Reference

CAS NUMBER

84305-41-9

NORMAN SUSDAT

FDA SRS

PW08Y13465

PubChem

71141

ChemSpider

64286.0

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

CEFMINOX

Structure

Physicochemical Descriptors

Cross References