EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30984521

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30984521


InChI Key	IDDQEDUFJYAFOE-UHFFFAOYSA-N
Smiles	BrC1=CC=C(OCCCCCC)C=2C=CC=CC12
InChI	InChI=1/C16H19BrO/c1-2-3-4-7-12-18-16-11-10-15(17)13-8-5-6-9-14(13)16/h5-6,8-11H,2-4,7,12H2,1H3

InChI Key

IDDQEDUFJYAFOE-UHFFFAOYSA-N

Smiles

BrC1=CC=C(OCCCCCC)C=2C=CC=CC12

InChI

InChI=1/C16H19BrO/c1-2-3-4-7-12-18-16-11-10-15(17)13-8-5-6-9-14(13)16/h5-6,8-11H,2-4,7,12H2,1H3

Property Name	Value
Molecular Formula	C16H19BrO
Molecular Weight	306.06
AlogP	5.56
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	9.23
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H19BrO

Molecular Weight

306.06

AlogP

5.56

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

9.23

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	66052-08-2
NORMAN SUSDAT
PubChem	3017643

Resources

Reference

CAS NUMBER

66052-08-2

NORMAN SUSDAT

PubChem

3017643

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-BROMO-4-HEXYLOXYNAPHTHALENE

Structure

Physicochemical Descriptors

Cross References