EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z74S078CWP
EPA CompTox	DTXSID00894103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z74S078CWP

EPA CompTox

DTXSID00894103


InChI Key	YWKJNRNSJKEFMK-PQFQYKRASA-N
Smiles	CO/N=C(/C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]
InChI	InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16-/t17-,21-/m1/s1

InChI Key

YWKJNRNSJKEFMK-PQFQYKRASA-N

Smiles

CO/N=C(/C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]

InChI

InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16-/t17-,21-/m1/s1

Property Name	Value
Molecular Formula	C23H25N6O5S2
Molecular Weight	528.12
AlogP	0.02
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	158.14
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C23H25N6O5S2

Molecular Weight

528.12

AlogP

0.02

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

158.14

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	84957-30-2
NORMAN SUSDAT
FDA SRS	Z74S078CWP
PubChem	5464355
ChemSpider	16736863.0

Resources

Reference

CAS NUMBER

84957-30-2

NORMAN SUSDAT

FDA SRS

Z74S078CWP

PubChem

5464355

ChemSpider

16736863.0

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

CEFQUINOME

Structure

Physicochemical Descriptors

Cross References