EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IRZ1462XXF

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IRZ1462XXF


InChI Key	XRCKXULNIUSXFZ-HYSWKAIVSA-N
Smiles	Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl
InChI	InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1

InChI Key

XRCKXULNIUSXFZ-HYSWKAIVSA-N

Smiles

Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl

InChI

InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1

Property Name	Value
Molecular Formula	C19H18Cl2N4O4S1
Molecular Weight	468.04
AlogP	2.73
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	104.53
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C19H18Cl2N4O4S1

Molecular Weight

468.04

AlogP

2.73

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

104.53

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	15949-72-1
NORMAN SUSDAT
FDA SRS	IRZ1462XXF

Resources

Reference

CAS NUMBER

15949-72-1

NORMAN SUSDAT

FDA SRS

IRZ1462XXF

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

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