EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N33U2YYQ5G
EPA CompTox	DTXSID00176395

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N33U2YYQ5G

EPA CompTox

DTXSID00176395


InChI Key	FFRLMQPMGIMHHQ-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(O)c(Br)c1
InChI	InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3

InChI Key

FFRLMQPMGIMHHQ-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(O)c(Br)c1

InChI

InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3

Property Name	Value
Molecular Formula	C10H13Br1O1
Molecular Weight	228.01
AlogP	3.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H13Br1O1

Molecular Weight

228.01

AlogP

3.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2198-66-5
NORMAN SUSDAT
FDA SRS	N33U2YYQ5G
PubChem	75147
ChemSpider	67695.0

Resources

Reference

CAS NUMBER

2198-66-5

NORMAN SUSDAT

FDA SRS

N33U2YYQ5G

PubChem

75147

ChemSpider

67695.0

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

2-BROMO-4-TERT-BUTYLPHENOL

Structure

Physicochemical Descriptors

Cross References