EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3YUZ4494BQ
EPA CompTox	DTXSID40145707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3YUZ4494BQ

EPA CompTox

DTXSID40145707


InChI Key	CUCFRCCRYQDMNM-PXIRVSTKSA-N
Smiles	C1CNC(=O)C1O/N=C(/C2=CN=C(S2)N)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)[O-]
InChI	InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1

InChI Key

CUCFRCCRYQDMNM-PXIRVSTKSA-N

Smiles

C1CNC(=O)C1O/N=C(/C2=CN=C(S2)N)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1

Property Name	Value
Molecular Formula	C22H22N7O6S2
Molecular Weight	543.1
AlogP	-1.6
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	187.24
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C22H22N7O6S2

Molecular Weight

543.1

AlogP

-1.6

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

187.24

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	103238-57-9
NORMAN SUSDAT
FDA SRS	3YUZ4494BQ
PubChem	71463603
ChemSpider	8228664.0

Resources

Reference

CAS NUMBER

103238-57-9

NORMAN SUSDAT

FDA SRS

3YUZ4494BQ

PubChem

71463603

ChemSpider

8228664.0

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

CEFEMPIDONE

Structure

Physicochemical Descriptors

Cross References