EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1FFI43DL2K
EPA CompTox	DTXSID001018107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1FFI43DL2K

EPA CompTox

DTXSID001018107


InChI Key	ARSXTTJGWGCRRR-LJRZAWCWSA-N
Smiles	NC(=O)OC[C@@H]2N=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@@]31N=C(N)N[C@H]12
InChI	InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4-,5-,9-/m0/s1

InChI Key

ARSXTTJGWGCRRR-LJRZAWCWSA-N

Smiles

NC(=O)OC[C@@H]2N=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@@]31N=C(N)N[C@H]12

InChI

InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4-,5-,9-/m0/s1

Property Name	Value
Molecular Formula	C10H17N7O8S1
Molecular Weight	395.09
AlogP	-4.22
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	4.0
Polar Surface Area	244.4
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C10H17N7O8S1

Molecular Weight

395.09

AlogP

-4.22

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

4.0

Polar Surface Area

244.4

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	60537-65-7
NORMAN SUSDAT
FDA SRS	1FFI43DL2K

Resources

Reference

CAS NUMBER

60537-65-7

NORMAN SUSDAT

FDA SRS

1FFI43DL2K

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

GONYAUTOXIN 3

Structure

Physicochemical Descriptors

Cross References