EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4E68V72BZA
EPA CompTox	DTXSID701316516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4E68V72BZA

EPA CompTox

DTXSID701316516


InChI Key	RTESDSDXFLYAKZ-UHFFFAOYSA-N
Smiles	BrC1CC=2C=CC=CC2C1O
InChI	InChI=1/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2

InChI Key

RTESDSDXFLYAKZ-UHFFFAOYSA-N

Smiles

BrC1CC=2C=CC=CC2C1O

InChI

InChI=1/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2

Property Name	Value
Molecular Formula	C9H9BrO
Molecular Weight	211.98
AlogP	2.04
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9BrO

Molecular Weight

211.98

AlogP

2.04

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5400-80-6
NORMAN SUSDAT
FDA SRS	4E68V72BZA
PubChem	95444

Resources

Reference

CAS NUMBER

5400-80-6

NORMAN SUSDAT

FDA SRS

4E68V72BZA

PubChem

95444

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

2-BROMOINDAN-1-OL

Structure

Physicochemical Descriptors

Cross References