EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0X9P7B60UD
EPA CompTox	DTXSID0023610

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0X9P7B60UD

EPA CompTox

DTXSID0023610


InChI Key	IJZUQDQOAFUFJY-UHFFFAOYSA-N
Smiles	Cc1nc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)oc1C
InChI	InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17)

InChI Key

IJZUQDQOAFUFJY-UHFFFAOYSA-N

Smiles

Cc1nc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)oc1C

InChI

InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17)

Property Name	Value
Molecular Formula	C12H15N5O3S1
Molecular Weight	309.09
AlogP	1.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	134.1
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H15N5O3S1

Molecular Weight

309.09

AlogP

1.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

134.1

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	27031-08-9
NORMAN SUSDAT
FDA SRS	0X9P7B60UD
PubChem	9571041
ChemSpider	7845507.0

Resources

Reference

CAS NUMBER

27031-08-9

NORMAN SUSDAT

FDA SRS

0X9P7B60UD

PubChem

9571041

ChemSpider

7845507.0

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

SULFAGUANOLE

Structure

Physicochemical Descriptors

Cross References