EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LR90117565
EPA CompTox	DTXSID5022776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LR90117565

EPA CompTox

DTXSID5022776


InChI Key	MGYPWVCKENORQX-KMMUMHRISA-N
Smiles	CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=NOC)/c3ccco3)COC(=O)N)OC(=O)C(C)(C)OC
InChI	InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14-/t11?,15-,19-/m1/s1

InChI Key

MGYPWVCKENORQX-KMMUMHRISA-N

Smiles

CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=NOC)/c3ccco3)COC(=O)N)OC(=O)C(C)(C)OC

InChI

InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14-/t11?,15-,19-/m1/s1

Property Name	Value
Molecular Formula	C23H28N4O11S1
Molecular Weight	568.15
AlogP	1.49
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	202.77
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C23H28N4O11S1

Molecular Weight

568.15

AlogP

1.49

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

202.77

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	100680-33-9
NORMAN SUSDAT
FDA SRS	LR90117565
PubChem	6321417
ChemSpider	4882028.0

Resources

Reference

CAS NUMBER

100680-33-9

NORMAN SUSDAT

FDA SRS

LR90117565

PubChem

6321417

ChemSpider

4882028.0

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