EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M7E6U62GRM
EPA CompTox	DTXSID2061147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M7E6U62GRM

EPA CompTox

DTXSID2061147


InChI Key	ZDKQQLGFDAYLPC-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO
InChI	InChI=1S/C9H12F9NO3S/c1-19(4-2-3-5-20)23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-5H2,1H3

InChI Key

ZDKQQLGFDAYLPC-UHFFFAOYSA-N

Smiles

C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO

InChI

InChI=1S/C9H12F9NO3S/c1-19(4-2-3-5-20)23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h20H,2-5H2,1H3

Property Name	Value
Molecular Formula	C9H12F9N1O3S1
Molecular Weight	385.04
AlogP	2.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	57.61
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C9H12F9N1O3S1

Molecular Weight

385.04

AlogP

2.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

57.61

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	812-94-2
NORMAN SUSDAT
FDA SRS	M7E6U62GRM
PubChem	69939
ChemSpider	63133.0

Resources

Reference

CAS NUMBER

812-94-2

NORMAN SUSDAT

FDA SRS

M7E6U62GRM

PubChem

69939

ChemSpider

63133.0

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-BUTANESULFONAMIDE, 1,1,2,2,3,3,4,4,4-NONAFLUORO-N-(4-HYDROXYBUTYL)-N-METHYL-

Structure

Physicochemical Descriptors

Cross References