EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	516DO4KL5R
EPA CompTox	DTXSID8047266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

516DO4KL5R

EPA CompTox

DTXSID8047266


InChI Key	ZBRHTUMWSDPCMI-UHFFFAOYSA-N
Smiles	C1COCCC1(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F
InChI	InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)

InChI Key

ZBRHTUMWSDPCMI-UHFFFAOYSA-N

Smiles

C1COCCC1(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F

InChI

InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)

Property Name	Value
Molecular Formula	C18H19F1N2O6S1
Molecular Weight	410.09
AlogP	2.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	117.45
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H19F1N2O6S1

Molecular Weight

410.09

AlogP

2.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

117.45

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	230954-09-3
NORMAN SUSDAT
FDA SRS	516DO4KL5R
PubChem	9866250
ChemSpider	8041941.0

Resources

Reference

CAS NUMBER

230954-09-3

NORMAN SUSDAT

FDA SRS

516DO4KL5R

PubChem

9866250

ChemSpider

8041941.0

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

CP-544439

Structure

Physicochemical Descriptors

Cross References