EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C1FRU4800P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C1FRU4800P


InChI Key	ZJLFOOWTDISDIO-ZRDIBKRKSA-N
Smiles	OC(=O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc3ccccc3
InChI	InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+

InChI Key

ZJLFOOWTDISDIO-ZRDIBKRKSA-N

Smiles

OC(=O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc3ccccc3

InChI

InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+

Property Name	Value
Molecular Formula	C23H19Cl2N1O3S1
Molecular Weight	459.05
AlogP	6.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	59.42
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H19Cl2N1O3S1

Molecular Weight

459.05

AlogP

6.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

59.42

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	154413-61-3
NORMAN SUSDAT
FDA SRS	C1FRU4800P

Resources

Reference

CAS NUMBER

154413-61-3

NORMAN SUSDAT

FDA SRS

C1FRU4800P

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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Structure

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