EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24S58UHU7N
EPA CompTox	DTXSID001024675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24S58UHU7N

EPA CompTox

DTXSID001024675


InChI Key	LNZMRLHZGOBKAN-KAWPREARSA-N
Smiles	c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)CCS(=O)(=O)O)C(=O)[O-])NC(=O)c5c(nc[nH]5)C(=O)O
InChI	InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1

InChI Key

LNZMRLHZGOBKAN-KAWPREARSA-N

Smiles

c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)CCS(=O)(=O)O)C(=O)[O-])NC(=O)c5c(nc[nH]5)C(=O)O

InChI

InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1

Property Name	Value
Molecular Formula	C28H27N6O10S2
Molecular Weight	670.12
AlogP	0.81
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	249.85
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C28H27N6O10S2

Molecular Weight

670.12

AlogP

0.81

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

249.85

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	84880-03-5
NORMAN SUSDAT
FDA SRS	24S58UHU7N
PubChem	11765031
ChemSpider	61863.0

Resources

Reference

CAS NUMBER

84880-03-5

NORMAN SUSDAT

FDA SRS

24S58UHU7N

PubChem

11765031

ChemSpider

61863.0

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

CEFPIMIZOLE

Structure

Physicochemical Descriptors

Cross References