EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6095Q94N6
EPA CompTox	DTXSID1058133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6095Q94N6

EPA CompTox

DTXSID1058133


InChI Key	ASRAWSBMDXVNLX-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI	InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3

InChI Key

ASRAWSBMDXVNLX-UHFFFAOYSA-N

Smiles

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3

Property Name	Value
Molecular Formula	C19H16Cl2N2O4S1
Molecular Weight	438.02
AlogP	4.34
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	78.26
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H16Cl2N2O4S1

Molecular Weight

438.02

AlogP

4.34

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

78.26

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	58011-68-0
NORMAN SUSDAT
FDA SRS	W6095Q94N6
PubChem	42619
ChemSpider	38869.0

Resources

Reference

CAS NUMBER

58011-68-0

NORMAN SUSDAT

FDA SRS

W6095Q94N6

PubChem

42619

ChemSpider

38869.0

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

PYRAZOLYNATE

Structure

Physicochemical Descriptors

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