EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80434288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80434288


InChI Key	FKRREVSELFOLDT-UHFFFAOYSA-N
Smiles	CC(CC1=C2CCOC2=C(C3=C1OCC3)Br)N
InChI	InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3

InChI Key

FKRREVSELFOLDT-UHFFFAOYSA-N

Smiles

CC(CC1=C2CCOC2=C(C3=C1OCC3)Br)N

InChI

InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3

Property Name	Value
Molecular Formula	C13H16Br1N1O2
Molecular Weight	297.04
AlogP	2.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	44.48
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H16Br1N1O2

Molecular Weight

297.04

AlogP

2.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

44.48

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	219986-75-1
NORMAN SUSDAT
PubChem	10017554
ChemSpider	8193127.0

Resources

Reference

CAS NUMBER

219986-75-1

NORMAN SUSDAT

PubChem

10017554

ChemSpider

8193127.0

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

1-(8-BROMO-2,3,6,7-TETRAHYDROBENZO[1,2-B:4,5-B']DIFURAN-4-YL)PROPAN-2-AMINE

Structure

Physicochemical Descriptors

Cross References