EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O6S620ML45
EPA CompTox	DTXSID7023980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O6S620ML45

EPA CompTox

DTXSID7023980


InChI Key	VJYIFXVZLXQVHO-UHFFFAOYSA-N
Smiles	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl
InChI	InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

InChI Key

VJYIFXVZLXQVHO-UHFFFAOYSA-N

Smiles

CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

Property Name	Value
Molecular Formula	C12H12Cl1N5O4S1
Molecular Weight	357.03
AlogP	0.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	129.89
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H12Cl1N5O4S1

Molecular Weight

357.03

AlogP

0.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

129.89

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	64902-72-3
NORMAN SUSDAT
FDA SRS	O6S620ML45
PubChem	47491
ChemSpider	43209.0

Resources

Reference

CAS NUMBER

64902-72-3

NORMAN SUSDAT

FDA SRS

O6S620ML45

PubChem

47491

ChemSpider

43209.0

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

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Structure

Physicochemical Descriptors

Cross References