EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HW64W823GC
EPA CompTox	DTXSID801023695

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HW64W823GC

EPA CompTox

DTXSID801023695


InChI Key	SBUCDZYLTRYMFG-PBFPGSCMSA-N
Smiles	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)SC2)C(=O)O
InChI	InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m1/s1

InChI Key

SBUCDZYLTRYMFG-PBFPGSCMSA-N

Smiles

CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)SC2)C(=O)O

InChI

InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m1/s1

Property Name	Value
Molecular Formula	C19H19N5O5S3
Molecular Weight	493.05
AlogP	1.92
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	162.23
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H19N5O5S3

Molecular Weight

493.05

AlogP

1.92

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

162.23

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	51627-20-4
NORMAN SUSDAT
FDA SRS	HW64W823GC
PubChem	10413379
ChemSpider	8588813.0

Resources

Reference

CAS NUMBER

51627-20-4

NORMAN SUSDAT

FDA SRS

HW64W823GC

PubChem

10413379

ChemSpider

8588813.0

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

CEFAPAROLE

Structure

Physicochemical Descriptors

Cross References