EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Z9DV0V6TG
EPA CompTox	DTXSID601024447

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Z9DV0V6TG

EPA CompTox

DTXSID601024447


InChI Key	MMQXRUYUBYWTDP-LNXFEASCSA-N
Smiles	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/C3=CSC(=N3)N)[S+](C1)[O-])C(=O)O
InChI	InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1

InChI Key

MMQXRUYUBYWTDP-LNXFEASCSA-N

Smiles

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/C3=CSC(=N3)N)[S+](C1)[O-])C(=O)O

InChI

InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1

Property Name	Value
Molecular Formula	C16H17N5O8S2
Molecular Weight	471.05
AlogP	-0.94
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	194.8
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C16H17N5O8S2

Molecular Weight

471.05

AlogP

-0.94

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

194.8

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	69132-42-9
NORMAN SUSDAT
FDA SRS	6Z9DV0V6TG
PubChem	9589416
ChemSpider	7863563.0

Resources

Reference

CAS NUMBER

69132-42-9

NORMAN SUSDAT

FDA SRS

6Z9DV0V6TG

PubChem

9589416

ChemSpider

7863563.0

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

CEFTIOXIDE

Structure

Physicochemical Descriptors

Cross References