EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N9P737Z6HO
EPA CompTox	DTXSID8034372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N9P737Z6HO

EPA CompTox

DTXSID8034372


InChI Key	BIKACRYIQSLICJ-UHFFFAOYSA-N
Smiles	CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC
InChI	InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3

InChI Key

BIKACRYIQSLICJ-UHFFFAOYSA-N

Smiles

CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC

InChI

InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3

Property Name	Value
Molecular Formula	C15H13Cl1F1N5O5S1
Molecular Weight	429.03
AlogP	1.9
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	124.78
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H13Cl1F1N5O5S1

Molecular Weight

429.03

AlogP

1.9

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

124.78

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	147150-35-4
NORMAN SUSDAT
FDA SRS	N9P737Z6HO
PubChem	86453
ChemSpider	77968.0

Resources

Reference

CAS NUMBER

147150-35-4

NORMAN SUSDAT

FDA SRS

N9P737Z6HO

PubChem

86453

ChemSpider

77968.0

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

CLORANSULAM-METHYL

Structure

Physicochemical Descriptors

Cross References