EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2070506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2070506


InChI Key	RFJQYRXZGNILIY-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)F)CCN(C)C
InChI	InChI=1S/C12H13F15N2O2S/c1-29(2)5-3-4-28-32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h28H,3-5H2,1-2H3

InChI Key

RFJQYRXZGNILIY-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)F)CCN(C)C

InChI

InChI=1S/C12H13F15N2O2S/c1-29(2)5-3-4-28-32(30,31)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h28H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C12H13F15N2O2S1
Molecular Weight	534.05
AlogP	4.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	49.41
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C12H13F15N2O2S1

Molecular Weight

534.05

AlogP

4.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

49.41

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	67584-54-7
NORMAN SUSDAT
PubChem	105446
ChemSpider	95097.0

Resources

Reference

CAS NUMBER

67584-54-7

NORMAN SUSDAT

PubChem

105446

ChemSpider

95097.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PERFLUOROHEPTANE SULFONAMIDO AMINE

Structure

Physicochemical Descriptors

Cross References