EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	42VKP87K8H
EPA CompTox	DTXSID90880232

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

42VKP87K8H

EPA CompTox

DTXSID90880232


InChI Key	OWCNWICUDXNCTI-UHFFFAOYSA-N
Smiles	[H][N]([H])([H])([H])OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C6HF11O2.H3N/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;/h(H,18,19);1H3

InChI Key

OWCNWICUDXNCTI-UHFFFAOYSA-N

Smiles

[H][N]([H])([H])([H])OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C6HF11O2.H3N/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;/h(H,18,19);1H3

Property Name	Value
Molecular Formula	C6H2F11N1O2
Molecular Weight	331.01
AlogP	3.34
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	72.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C6H2F11N1O2

Molecular Weight

331.01

AlogP

3.34

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

72.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	21615-47-4
NORMAN SUSDAT
FDA SRS	42VKP87K8H
PubChem	73555621
ChemSpider	80282.0

Resources

Reference

CAS NUMBER

21615-47-4

NORMAN SUSDAT

FDA SRS

42VKP87K8H

PubChem

73555621

ChemSpider

80282.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

AMMONIUM PERFLUOROHEXANOATE

Structure

Physicochemical Descriptors

Cross References