EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Z86SYP11W
EPA CompTox	DTXSID0022771

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Z86SYP11W

EPA CompTox

DTXSID0022771


InChI Key	DZMVCVMFETWNIU-LDYMZIIASA-N
Smiles	c1nnnn1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nncs4)C(=O)O
InChI	InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

InChI Key

DZMVCVMFETWNIU-LDYMZIIASA-N

Smiles

c1nnnn1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nncs4)C(=O)O

InChI

InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

Property Name	Value
Molecular Formula	C13H12N8O4S3
Molecular Weight	440.01
AlogP	-0.1
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	159.58
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C13H12N8O4S3

Molecular Weight

440.01

AlogP

-0.1

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

159.58

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	26973-24-0
NORMAN SUSDAT
FDA SRS	2Z86SYP11W
PubChem	65755
ChemSpider	59178.0

Resources

Reference

CAS NUMBER

26973-24-0

NORMAN SUSDAT

FDA SRS

2Z86SYP11W

PubChem

65755

ChemSpider

59178.0

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

CEFTEZOLE

Structure

Physicochemical Descriptors

Cross References