EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	28TV2P33KF
EPA CompTox	DTXSID101024597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

28TV2P33KF

EPA CompTox

DTXSID101024597


InChI Key	WJXAHFZIHLTPFR-JLRJEBFFSA-N
Smiles	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Sc4n[nH]c(=O)c(=O)n4CC=O)C(=O)O
InChI	InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1

InChI Key

WJXAHFZIHLTPFR-JLRJEBFFSA-N

Smiles

CO/N=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Sc4n[nH]c(=O)c(=O)n4CC=O)C(=O)O

InChI

InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1

Property Name	Value
Molecular Formula	C20H18N8O8S3
Molecular Weight	594.04
AlogP	-0.77
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	236.25
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C20H18N8O8S3

Molecular Weight

594.04

AlogP

-0.77

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

236.25

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	77360-52-2
NORMAN SUSDAT
FDA SRS	28TV2P33KF
PubChem	6537430
ChemSpider	5020599.0

Resources

Reference

CAS NUMBER

77360-52-2

NORMAN SUSDAT

FDA SRS

28TV2P33KF

PubChem

6537430

ChemSpider

5020599.0

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

CEFTIOLENE

Structure

Physicochemical Descriptors

Cross References