EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5TU5227KYQ
EPA CompTox	DTXSID20235519

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5TU5227KYQ

EPA CompTox

DTXSID20235519


InChI Key	RUXPNBWPIRDVTH-UHFFFAOYSA-N
Smiles	CNn1cc(c(=O)c2c1cc(c(c2)F)N3CCN(CC3)C)C(=O)O
InChI	InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)

InChI Key

RUXPNBWPIRDVTH-UHFFFAOYSA-N

Smiles

CNn1cc(c(=O)c2c1cc(c(c2)F)N3CCN(CC3)C)C(=O)O

InChI

InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)

Property Name	Value
Molecular Formula	C16H19F1N4O3
Molecular Weight	334.14
AlogP	0.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	77.81
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H19F1N4O3

Molecular Weight

334.14

AlogP

0.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

77.81

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	86393-37-5
NORMAN SUSDAT
FDA SRS	5TU5227KYQ
PubChem	55492
ChemSpider	50111.0

Resources

Reference

CAS NUMBER

86393-37-5

NORMAN SUSDAT

FDA SRS

5TU5227KYQ

PubChem

55492

ChemSpider

50111.0

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

AMIFLOXACIN

Structure

Physicochemical Descriptors

Cross References