EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	486890PI06
EPA CompTox	DTXSID3048312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

486890PI06

EPA CompTox

DTXSID3048312


InChI Key	UIMOJFJSJSIGLV-JNHMLNOCSA-N
Smiles	c1c(nc(s1)N)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N
InChI	InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1

InChI Key

UIMOJFJSJSIGLV-JNHMLNOCSA-N

Smiles

c1c(nc(s1)N)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N

InChI

InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1

Property Name	Value
Molecular Formula	C12H14N6O10S2
Molecular Weight	466.02
AlogP	-1.79
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	259.11
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C12H14N6O10S2

Molecular Weight

466.02

AlogP

-1.79

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

259.11

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	87638-04-8
NORMAN SUSDAT
FDA SRS	486890PI06
PubChem	88621644
ChemSpider	5022832.0

Resources

Reference

CAS NUMBER

87638-04-8

NORMAN SUSDAT

FDA SRS

486890PI06

PubChem

88621644

ChemSpider

5022832.0

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

CARUMONAM

Structure

Physicochemical Descriptors

Cross References