EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3MM3320LJN
EPA CompTox	DTXSID401350901

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3MM3320LJN

EPA CompTox

DTXSID401350901


InChI Key	VOPANQNVVCPHQR-IVVGYLHBSA-N
Smiles	CON=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c3csc(NC(=O)[C@H](C)N)n3
InChI	InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13-/t10-,14+,18+/m0/s1

InChI Key

VOPANQNVVCPHQR-IVVGYLHBSA-N

Smiles

CON=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c3csc(NC(=O)[C@H](C)N)n3

InChI

InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13-/t10-,14+,18+/m0/s1

Property Name	Value
Molecular Formula	C22H28N6O8S2
Molecular Weight	568.14
AlogP	1.64
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	198.59
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C22H28N6O8S2

Molecular Weight

568.14

AlogP

1.64

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

198.59

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	135821-54-4
NORMAN SUSDAT
FDA SRS	3MM3320LJN

Resources

Reference

CAS NUMBER

135821-54-4

NORMAN SUSDAT

FDA SRS

3MM3320LJN

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

CEFTIZOXIME ALAPIVOXIL

Structure

Physicochemical Descriptors

Cross References