EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OSG4W0F7R9
EPA CompTox	DTXSID70866155

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OSG4W0F7R9

EPA CompTox

DTXSID70866155


InChI Key	ZBBVHMNIPBVCRP-UHFFFAOYSA-N
Smiles	NCCOC(c1ccc(F)cc1)c2ccc(Cl)cc2
InChI	InChI=1S/C15H15ClFNO/c16-13-5-1-11(2-6-13)15(19-10-9-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2

InChI Key

ZBBVHMNIPBVCRP-UHFFFAOYSA-N

Smiles

NCCOC(c1ccc(F)cc1)c2ccc(Cl)cc2

InChI

InChI=1S/C15H15ClFNO/c16-13-5-1-11(2-6-13)15(19-10-9-18)12-3-7-14(17)8-4-12/h1-8,15H,9-10,18H2

Property Name	Value
Molecular Formula	C15H15Cl1F1N1O1
Molecular Weight	279.08
AlogP	3.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	35.25
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H15Cl1F1N1O1

Molecular Weight

279.08

AlogP

3.54

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

35.25

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	50583-06-7
NORMAN SUSDAT
FDA SRS	OSG4W0F7R9

Resources

Reference

CAS NUMBER

50583-06-7

NORMAN SUSDAT

FDA SRS

OSG4W0F7R9

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

HALONAMINE

Structure

Physicochemical Descriptors

Cross References