EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44P98H0A27
EPA CompTox	DTXSID30200278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44P98H0A27

EPA CompTox

DTXSID30200278


InChI Key	QFTZCQVZVRVDTD-DNVCBOLYSA-N
Smiles	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3ccc(cc3)C4=NCCCN4)SC1)C(=O)O
InChI	InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1

InChI Key

QFTZCQVZVRVDTD-DNVCBOLYSA-N

Smiles

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3ccc(cc3)C4=NCCCN4)SC1)C(=O)O

InChI

InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1

Property Name	Value
Molecular Formula	C20H22N4O4S1
Molecular Weight	414.14
AlogP	1.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	114.59
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H22N4O4S1

Molecular Weight

414.14

AlogP

1.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

114.59

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	52231-20-6
NORMAN SUSDAT
FDA SRS	44P98H0A27
PubChem	68692
ChemSpider	61946.0

Resources

Reference

CAS NUMBER

52231-20-6

NORMAN SUSDAT

FDA SRS

44P98H0A27

PubChem

68692

ChemSpider

61946.0

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

CEFROTIL

Structure

Physicochemical Descriptors

Cross References