EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83JL932I1C
EPA CompTox	DTXSID7046702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83JL932I1C

EPA CompTox

DTXSID7046702


InChI Key	ZBHXIWJRIFEVQY-IHMPYVIRSA-N
Smiles	CON=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C(O)=O)c1csc(N)n1
InChI	InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1

InChI Key

ZBHXIWJRIFEVQY-IHMPYVIRSA-N

Smiles

CON=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C(O)=O)c1csc(N)n1

InChI

InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1

Property Name	Value
Molecular Formula	C19H17N5O7S3
Molecular Weight	523.03
AlogP	1.65
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	181.64
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C19H17N5O7S3

Molecular Weight

523.03

AlogP

1.65

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

181.64

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	80370-57-6
NORMAN SUSDAT
FDA SRS	83JL932I1C
PubChem	6328657
ChemSpider	4886668.0

Resources

Reference

CAS NUMBER

80370-57-6

NORMAN SUSDAT

FDA SRS

83JL932I1C

PubChem

6328657

ChemSpider

4886668.0

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

CEFTIOFUR

Structure

Physicochemical Descriptors

Cross References