EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y521XM2900
EPA CompTox	DTXSID6048412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y521XM2900

EPA CompTox

DTXSID6048412


InChI Key	NJCJBUHJQLFDSW-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)c2c(cc3c4c2SCCn4cc(c3=O)C(=O)O)F
InChI	InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)

InChI Key

NJCJBUHJQLFDSW-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)c2c(cc3c4c2SCCn4cc(c3=O)C(=O)O)F

InChI

InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)

Property Name	Value
Molecular Formula	C17H18F1N3O3S1
Molecular Weight	363.11
AlogP	1.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	65.78
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H18F1N3O3S1

Molecular Weight

363.11

AlogP

1.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

65.78

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	101363-10-4
NORMAN SUSDAT
FDA SRS	Y521XM2900
PubChem	4979271
ChemSpider	52489.0

Resources

Reference

CAS NUMBER

101363-10-4

NORMAN SUSDAT

FDA SRS

Y521XM2900

PubChem

4979271

ChemSpider

52489.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

RUFLOXACIN

Structure

Physicochemical Descriptors

Cross References