EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U30C54N3MU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U30C54N3MU


InChI Key	WCBVUETZRWGIJQ-UHFFFAOYSA-N
Smiles	CCCSc1ccc(c(NC(NC(=O)OC)=NCC[S](O)(=O)=O)c1)[N+]([O-])=O
InChI	InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)

InChI Key

WCBVUETZRWGIJQ-UHFFFAOYSA-N

Smiles

CCCSc1ccc(c(NC(NC(=O)OC)=NCC[S](O)(=O)=O)c1)[N+]([O-])=O

InChI

InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)

Property Name	Value
Molecular Formula	C14H20N4O7S2
Molecular Weight	420.08
AlogP	2.31
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	163.72
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C14H20N4O7S2

Molecular Weight

420.08

AlogP

2.31

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

163.72

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	88255-01-0
NORMAN SUSDAT
FDA SRS	U30C54N3MU

Resources

Reference

CAS NUMBER

88255-01-0

NORMAN SUSDAT

FDA SRS

U30C54N3MU

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, 2025, gkaf1251 Read...

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

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