EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94301K998R
EPA CompTox	DTXSID30166522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94301K998R

EPA CompTox

DTXSID30166522


InChI Key	VXTKXGKPBOLHRY-UHFFFAOYSA-N
Smiles	CNC(=S)N[S](=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC
InChI	InChI=1S/C19H22ClN3O5S2/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29)

InChI Key

VXTKXGKPBOLHRY-UHFFFAOYSA-N

Smiles

CNC(=S)N[S](=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC

InChI

InChI=1S/C19H22ClN3O5S2/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H2,21,23,29)

Property Name	Value
Molecular Formula	C19H22Cl1N3O5S2
Molecular Weight	471.07
AlogP	3.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	109.58
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C19H22Cl1N3O5S2

Molecular Weight

471.07

AlogP

3.1

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

109.58

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	158751-64-5
NORMAN SUSDAT
FDA SRS	94301K998R

Resources

Reference

CAS NUMBER

158751-64-5

NORMAN SUSDAT

FDA SRS

94301K998R

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

CLAMIKALANT

Structure

Physicochemical Descriptors

Cross References