EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2068557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2068557


InChI Key	GRXIBAUTCQPULC-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2

InChI Key

GRXIBAUTCQPULC-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)CN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C15H8F17NO2S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)36(34,35)33-6-7-4-2-1-3-5-7/h1-5,33H,6H2

Property Name	Value
Molecular Formula	C15H8F17N1O2S1
Molecular Weight	589.0
AlogP	6.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	46.17
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C15H8F17N1O2S1

Molecular Weight

589.0

AlogP

6.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

46.17

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	50598-29-3
NORMAN SUSDAT
PubChem	170860
ChemSpider	149379.0

Resources

Reference

CAS NUMBER

50598-29-3

NORMAN SUSDAT

PubChem

170860

ChemSpider

149379.0

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...

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Last update: Monday, 3 November 2025

1-OCTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-N-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References