EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	660932TPY6
EPA CompTox	DTXSID7046201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

660932TPY6

EPA CompTox

DTXSID7046201


InChI Key	QIPQASLPWJVQMH-DTORHVGOSA-N
Smiles	C[C@@H]1CN(C[C@@H](N1)C)c2c(c3c(c(=O)c(cn3C4CC4)C(=O)O)c(c2F)F)F
InChI	InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+

InChI Key

QIPQASLPWJVQMH-DTORHVGOSA-N

Smiles

C[C@@H]1CN(C[C@@H](N1)C)c2c(c3c(c(=O)c(cn3C4CC4)C(=O)O)c(c2F)F)F

InChI

InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+

Property Name	Value
Molecular Formula	C19H20F3N3O3
Molecular Weight	395.15
AlogP	2.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	74.57
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H20F3N3O3

Molecular Weight

395.15

AlogP

2.64

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

74.57

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	113617-63-3
NORMAN SUSDAT
FDA SRS	660932TPY6
PubChem	60605
ChemSpider	54631.0

Resources

Reference

CAS NUMBER

113617-63-3

NORMAN SUSDAT

FDA SRS

660932TPY6

PubChem

60605

ChemSpider

54631.0

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

ORBIFLOXACIN

Structure

Physicochemical Descriptors

Cross References