EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00726753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00726753


InChI Key	LPBKNBHMWRBPHT-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1CCNCC2=CC=CC=C2F)OC)I
InChI	InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3

InChI Key

LPBKNBHMWRBPHT-UHFFFAOYSA-N

Smiles

COC1=CC(=C(C=C1CCNCC2=CC=CC=C2F)OC)I

InChI

InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3

Property Name	Value
Molecular Formula	C17H19F1I1N1O2
Molecular Weight	415.04
AlogP	3.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	30.49
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H19F1I1N1O2

Molecular Weight

415.04

AlogP

3.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

30.49

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	919797-21-0
NORMAN SUSDAT
PubChem	57469209
ChemSpider	24751866.0

Resources

Reference

CAS NUMBER

919797-21-0

NORMAN SUSDAT

PubChem

57469209

ChemSpider

24751866.0

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

N-[(2-FLUOROPHENYL)METHYL]-2-(4-IODO-2,5-DIMETHOXYPHENYL)ETHAN-1-AMINE

Structure

Physicochemical Descriptors

Cross References