EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J6UQP7JHOT
EPA CompTox	DTXSID301024381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J6UQP7JHOT

EPA CompTox

DTXSID301024381


InChI Key	YSUBQYRZZFVMTL-YNDGFOBUSA-N
Smiles	O=C(O)[C@@H]4N5C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)NC(=O)N3C(=O)N(/N=C/c2occc2)CC3)[C@H]5SC4(C)C
InChI	InChI=1S/C25H26N6O8S/c1-25(2)18(22(35)36)31-20(34)17(21(31)40-25)27-19(33)16(13-5-7-14(32)8-6-13)28-23(37)29-9-10-30(24(29)38)26-12-15-4-3-11-39-15/h3-8,11-12,16-18,21,32H,9-10H2,1-2H3,(H,27,33)(H,28,37)(H,35,36)/b26-12+/t16-,17-,18+,21-/m1/s1

InChI Key

YSUBQYRZZFVMTL-YNDGFOBUSA-N

Smiles

O=C(O)[C@@H]4N5C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)NC(=O)N3C(=O)N(/N=C/c2occc2)CC3)[C@H]5SC4(C)C

InChI

InChI=1S/C25H26N6O8S/c1-25(2)18(22(35)36)31-20(34)17(21(31)40-25)27-19(33)16(13-5-7-14(32)8-6-13)28-23(37)29-9-10-30(24(29)38)26-12-15-4-3-11-39-15/h3-8,11-12,16-18,21,32H,9-10H2,1-2H3,(H,27,33)(H,28,37)(H,35,36)/b26-12+/t16-,17-,18+,21-/m1/s1

Property Name	Value
Molecular Formula	C25H26N6O8S1
Molecular Weight	570.15
AlogP	2.18
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	192.07
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C25H26N6O8S1

Molecular Weight

570.15

AlogP

2.18

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

192.07

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	66327-51-3
NORMAN SUSDAT
FDA SRS	J6UQP7JHOT
PubChem	9571079
ChemSpider	7845545.0

Resources

Reference

CAS NUMBER

66327-51-3

NORMAN SUSDAT

FDA SRS

J6UQP7JHOT

PubChem

9571079

ChemSpider

7845545.0

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

FUZLOCILLIN

Structure

Physicochemical Descriptors

Cross References