EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JLC76XF39H

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JLC76XF39H


InChI Key	VDYDCVUWILIYQF-CSMHCCOUSA-N
Smiles	O=C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(O)C
InChI	InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

InChI Key

VDYDCVUWILIYQF-CSMHCCOUSA-N

Smiles

O=C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(O)C

InChI

InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

Property Name	Value
Molecular Formula	C13H21N3O8S1
Molecular Weight	379.1
AlogP	-0.81
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	203.1
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H21N3O8S1

Molecular Weight

379.1

AlogP

-0.81

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

203.1

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	25138-66-3
NORMAN SUSDAT
FDA SRS	JLC76XF39H
PubChem	440018
ChemSpider	389032.0

Resources

Reference

CAS NUMBER

25138-66-3

NORMAN SUSDAT

FDA SRS

JLC76XF39H

PubChem

440018

ChemSpider

389032.0

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, 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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