EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1MC4836A60
EPA CompTox	DTXSID8035005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1MC4836A60

EPA CompTox

DTXSID8035005


InChI Key	KCOCSOWTADCKOL-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC
InChI	InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)

InChI Key

KCOCSOWTADCKOL-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC

InChI

InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)

Property Name	Value
Molecular Formula	C7H12N4O3S2
Molecular Weight	264.04
AlogP	0.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	95.75
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H12N4O3S2

Molecular Weight

264.04

AlogP

0.31

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

95.75

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	30043-49-3
NORMAN SUSDAT
FDA SRS	1MC4836A60
PubChem	91596
ChemSpider	82706.0

Resources

Reference

CAS NUMBER

30043-49-3

NORMAN SUSDAT

FDA SRS

1MC4836A60

PubChem

91596

ChemSpider

82706.0

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

ETHIDIMURON

Structure

Physicochemical Descriptors

Cross References