EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60210623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60210623


InChI Key	GXYPNLAGPFOZBS-LDYMZIIASA-N
Smiles	CN(C)CCn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O
InChI	InChI=1S/C13H19N7O3S2/c1-18(2)3-4-19-13(15-16-17-19)25-6-7-5-24-11-8(14)10(21)20(11)9(7)12(22)23/h8,11H,3-6,14H2,1-2H3,(H,22,23)/t8-,11-/m1/s1

InChI Key

GXYPNLAGPFOZBS-LDYMZIIASA-N

Smiles

CN(C)CCn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O

InChI

InChI=1S/C13H19N7O3S2/c1-18(2)3-4-19-13(15-16-17-19)25-6-7-5-24-11-8(14)10(21)20(11)9(7)12(22)23/h8,11H,3-6,14H2,1-2H3,(H,22,23)/t8-,11-/m1/s1

Property Name	Value
Molecular Formula	C13H19N7O3S2
Molecular Weight	385.1
AlogP	-1.09
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	130.47
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H19N7O3S2

Molecular Weight

385.1

AlogP

-1.09

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

130.47

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	61607-66-7
NORMAN SUSDAT
PubChem	6454229
ChemSpider	4956562.0

Resources

Reference

CAS NUMBER

61607-66-7

NORMAN SUSDAT

PubChem

6454229

ChemSpider

4956562.0

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

(6R-TRANS)-7-AMINO-3-(((1-(2-(DIMETHYLAMINO)ETHYL)-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References