EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XB88J87KY4
EPA CompTox	DTXSID40881335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XB88J87KY4

EPA CompTox

DTXSID40881335


InChI Key	DFGLLDMCDAKADU-UHFFFAOYSA-N
Smiles	FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
InChI	InChI=1S/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37

InChI Key

DFGLLDMCDAKADU-UHFFFAOYSA-N

Smiles

FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

InChI

InChI=1S/C17F30/c18-1-2(19,9(30,31)14(40,41)13(38,39)8(1,28)29)7(26,27)10(32,33)3(20,5(1,22)23)6(24,25)4(21)11(34,35)15(42,43)17(46,47)16(44,45)12(4,36)37

Property Name	Value
Molecular Formula	C17F30
Molecular Weight	773.95
AlogP	9.12
Number of Rotational Bond	2.0
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C17F30

Molecular Weight

773.95

AlogP

9.12

Number of Rotational Bond

2.0

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	116265-66-8
NORMAN SUSDAT
FDA SRS	XB88J87KY4
PubChem	14474513
ChemSpider	21390583.0

Resources

Reference

CAS NUMBER

116265-66-8

NORMAN SUSDAT

FDA SRS

XB88J87KY4

PubChem

14474513

ChemSpider

21390583.0

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

PERFLUOROPERHYDROBENZYL TETRALIN

Structure

Physicochemical Descriptors

Cross References