EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2072594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2072594


InChI Key	UUBYZMXGONPVTR-UHFFFAOYSA-N
Smiles	C(CCN([S](=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCN(C)C)[S](=O)(=O)O
InChI	InChI=1S/C16H19F17N2O5S2/c1-34(2)5-3-6-35(7-4-8-41(36,37)38)42(39,40)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3-8H2,1-2H3,(H,36,37,38)

InChI Key

UUBYZMXGONPVTR-UHFFFAOYSA-N

Smiles

C(CCN([S](=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCN(C)C)[S](=O)(=O)O

InChI

InChI=1S/C16H19F17N2O5S2/c1-34(2)5-3-6-35(7-4-8-41(36,37)38)42(39,40)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3-8H2,1-2H3,(H,36,37,38)

Property Name	Value
Molecular Formula	C16H19F17N2O5S2
Molecular Weight	706.05
AlogP	4.81
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	94.99
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C16H19F17N2O5S2

Molecular Weight

706.05

AlogP

4.81

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

94.99

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	72785-08-1
NORMAN SUSDAT
PubChem	175152
ChemSpider	152683.0

Resources

Reference

CAS NUMBER

72785-08-1

NORMAN SUSDAT

PubChem

175152

ChemSpider

152683.0

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-PROPANESULFONIC ACID, 3-[[3-(DIMETHYLAMINO)PROPYL][(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References