EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10624392

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10624392


InChI Key	QNDHIRFIMVNHBN-UHFFFAOYSA-N
Smiles	FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(C)CC(O)=O
InChI	InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)

InChI Key

QNDHIRFIMVNHBN-UHFFFAOYSA-N

Smiles

FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)N(C)CC(O)=O

InChI

InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)

Property Name	Value
Molecular Formula	C11H6F17N1O4S1
Molecular Weight	570.97
AlogP	4.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	74.68
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C11H6F17N1O4S1

Molecular Weight

570.97

AlogP

4.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

74.68

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	2355-31-9
NORMAN SUSDAT
PubChem	22286931
ChemSpider	11316301.0

Resources

Reference

CAS NUMBER

2355-31-9

NORMAN SUSDAT

PubChem

22286931

ChemSpider

11316301.0

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

2-(N-METHYLPERFLUOROOCTANESULFONAMIDO)ACETIC ACID (MEFOSAA)

Structure

Physicochemical Descriptors

Cross References