EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00583368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00583368


InChI Key	MNOIHTZEQBURKA-UHFFFAOYSA-N
Smiles	NCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI	InChI=1S/C17H12F17N/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-7,35H2

InChI Key

MNOIHTZEQBURKA-UHFFFAOYSA-N

Smiles

NCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

InChI

InChI=1S/C17H12F17N/c18-10(19,6-5-8-1-3-9(7-35)4-2-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4H,5-7,35H2

Property Name	Value
Molecular Formula	C17H12F17N1
Molecular Weight	553.07
AlogP	7.09
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	26.02
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C17H12F17N1

Molecular Weight

553.07

AlogP

7.09

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

26.02

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	609816-23-1
NORMAN SUSDAT
PubChem	16211122
ChemSpider	17339181.0

Resources

Reference

CAS NUMBER

609816-23-1

NORMAN SUSDAT

PubChem

16211122

ChemSpider

17339181.0

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-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODECYL)PHENYL]METHANAMINE

Structure

Physicochemical Descriptors

Cross References