EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54TUD9HX73
EPA CompTox	DTXSID30227460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54TUD9HX73

EPA CompTox

DTXSID30227460


InChI Key	XLSYLQDVLAXIKK-NXEZZACHSA-N
Smiles	CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O
InChI	InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1

InChI Key

XLSYLQDVLAXIKK-NXEZZACHSA-N

Smiles

CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O

InChI

InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1

Property Name	Value
Molecular Formula	C10H14F1N1O3S1
Molecular Weight	247.07
AlogP	0.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	80.39
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H14F1N1O3S1

Molecular Weight

247.07

AlogP

0.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

80.39

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	76639-93-5
NORMAN SUSDAT
FDA SRS	54TUD9HX73
PubChem	156406
ChemSpider	137734.0

Resources

Reference

CAS NUMBER

76639-93-5

NORMAN SUSDAT

FDA SRS

54TUD9HX73

PubChem

156406

ChemSpider

137734.0

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

FLORFENICOL AMINE

Structure

Physicochemical Descriptors

Cross References