EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	18IZ008EU6
EPA CompTox	DTXSID3048239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

18IZ008EU6

EPA CompTox

DTXSID3048239


InChI Key	FIQOFIRCTOWDOW-BJLQDIEVSA-N
Smiles	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChI	InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

InChI Key

FIQOFIRCTOWDOW-BJLQDIEVSA-N

Smiles

CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O

InChI

InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

Property Name	Value
Molecular Formula	C23H28N2O5S2
Molecular Weight	476.14
AlogP	2.97
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	95.94
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H28N2O5S2

Molecular Weight

476.14

AlogP

2.97

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

95.94

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	111902-57-9
NORMAN SUSDAT
FDA SRS	18IZ008EU6

Resources

Reference

CAS NUMBER

111902-57-9

NORMAN SUSDAT

FDA SRS

18IZ008EU6

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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