EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	06H9KWB6IB

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

06H9KWB6IB


InChI Key	PGKMOQNZLQCYGZ-UHFFFAOYSA-N
Smiles	CC(C)c1cc(N[S](=O)(=O)c2cc(ccc2Cl)C3(O)CCC(=O)N3C)cc(C(C)C)c1O
InChI	InChI=1S/C23H29ClN2O5S/c1-13(2)17-11-16(12-18(14(3)4)22(17)28)25-32(30,31)20-10-15(6-7-19(20)24)23(29)9-8-21(27)26(23)5/h6-7,10-14,25,28-29H,8-9H2,1-5H3

InChI Key

PGKMOQNZLQCYGZ-UHFFFAOYSA-N

Smiles

CC(C)c1cc(N[S](=O)(=O)c2cc(ccc2Cl)C3(O)CCC(=O)N3C)cc(C(C)C)c1O

InChI

InChI=1S/C23H29ClN2O5S/c1-13(2)17-11-16(12-18(14(3)4)22(17)28)25-32(30,31)20-10-15(6-7-19(20)24)23(29)9-8-21(27)26(23)5/h6-7,10-14,25,28-29H,8-9H2,1-5H3

Property Name	Value
Molecular Formula	C23H29Cl1N2O5S1
Molecular Weight	480.15
AlogP	4.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	106.94
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H29Cl1N2O5S1

Molecular Weight

480.15

AlogP

4.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

106.94

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	108894-39-9
NORMAN SUSDAT
FDA SRS	06H9KWB6IB

Resources

Reference

CAS NUMBER

108894-39-9

NORMAN SUSDAT

FDA SRS

06H9KWB6IB

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

SITALIDONE

Structure

Physicochemical Descriptors

Cross References