EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	504LR309YV
EPA CompTox	DTXSID40199023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

504LR309YV

EPA CompTox

DTXSID40199023


InChI Key	BDRFWSJMVOBAHR-UHFFFAOYSA-N
Smiles	CCC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-]
InChI	InChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17)

InChI Key

BDRFWSJMVOBAHR-UHFFFAOYSA-N

Smiles

CCC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-]

InChI

InChI=1S/C9H14N4O3S/c1-3-7-11-6-8(13(14)15)12(7)5-4-10-9(17)16-2/h6H,3-5H2,1-2H3,(H,10,17)

Property Name	Value
Molecular Formula	C9H14N4O3S1
Molecular Weight	258.08
AlogP	1.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	82.55
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H14N4O3S1

Molecular Weight

258.08

AlogP

1.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

82.55

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	51022-76-5
NORMAN SUSDAT
FDA SRS	504LR309YV
PubChem	3037172
ChemSpider	2300988.0

Resources

Reference

CAS NUMBER

51022-76-5

NORMAN SUSDAT

FDA SRS

504LR309YV

PubChem

3037172

ChemSpider

2300988.0

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

SULNIDAZOLE

Structure

Physicochemical Descriptors

Cross References