EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4B88V7819F
EPA CompTox	DTXSID9058656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4B88V7819F

EPA CompTox

DTXSID9058656


InChI Key	MKUMTCOTMQPYTQ-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)

InChI Key

MKUMTCOTMQPYTQ-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1

InChI

InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)

Property Name	Value
Molecular Formula	C19H12Cl4N2O5S1
Molecular Weight	519.92
AlogP	7.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	108.22
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H12Cl4N2O5S1

Molecular Weight

519.92

AlogP

7.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

108.22

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	24019-05-4
NORMAN SUSDAT
FDA SRS	4B88V7819F
PubChem	62506
ChemSpider	56283.0

Resources

Reference

CAS NUMBER

24019-05-4

NORMAN SUSDAT

FDA SRS

4B88V7819F

PubChem

62506

ChemSpider

56283.0

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

SULCOFURON

Structure

Physicochemical Descriptors

Cross References