EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S75C401OS1
EPA CompTox	DTXSID6046898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S75C401OS1

EPA CompTox

DTXSID6046898


InChI Key	HMCCXLBXIJMERM-UHFFFAOYSA-N
Smiles	COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC
InChI	InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

InChI Key

HMCCXLBXIJMERM-UHFFFAOYSA-N

Smiles

COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC

InChI

InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

Property Name	Value
Molecular Formula	C20H22N4O6S1
Molecular Weight	446.13
AlogP	4.18
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	137.82
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H22N4O6S1

Molecular Weight

446.13

AlogP

4.18

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

137.82

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	58306-30-2
NORMAN SUSDAT
FDA SRS	S75C401OS1
PubChem	9570638
ChemSpider	4514715.0

Resources

Reference

CAS NUMBER

58306-30-2

NORMAN SUSDAT

FDA SRS

S75C401OS1

PubChem

9570638

ChemSpider

4514715.0

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

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Structure

Physicochemical Descriptors

Cross References