EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5072353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5072353


InChI Key	INHFWJVSNWHLSP-UHFFFAOYSA-N
Smiles	C(N([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)CCC[P](=O)(O)O)C
InChI	InChI=1S/C13H13F17NO5PS/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)

InChI Key

INHFWJVSNWHLSP-UHFFFAOYSA-N

Smiles

C(N([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)CCC[P](=O)(O)O)C

InChI

InChI=1S/C13H13F17NO5PS/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)

Property Name	Value
Molecular Formula	C13H13F17N1O5P1S1
Molecular Weight	649.0
AlogP	5.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	94.91
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C13H13F17N1O5P1S1

Molecular Weight

649.0

AlogP

5.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

94.91

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	71463-78-0
NORMAN SUSDAT
PubChem	3085470
ChemSpider	2342364.0

Resources

Reference

CAS NUMBER

71463-78-0

NORMAN SUSDAT

PubChem

3085470

ChemSpider

2342364.0

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

PHOSPHONIC ACID, [3-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]PROPYL]-

Structure

Physicochemical Descriptors

Cross References