EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	49N4J7MYP3
EPA CompTox	DTXSID00172251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

49N4J7MYP3

EPA CompTox

DTXSID00172251


InChI Key	QZNQSIHCDAGZIA-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(CBr)cc1
InChI	InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3

InChI Key

QZNQSIHCDAGZIA-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(CBr)cc1

InChI

InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3

Property Name	Value
Molecular Formula	C11H15Br1
Molecular Weight	226.04
AlogP	3.88
Number of Rotational Bond	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H15Br1

Molecular Weight

226.04

AlogP

3.88

Number of Rotational Bond

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	18880-00-7
NORMAN SUSDAT
FDA SRS	49N4J7MYP3
PubChem	87836
ChemSpider	79244.0

Resources

Reference

CAS NUMBER

18880-00-7

NORMAN SUSDAT

FDA SRS

49N4J7MYP3

PubChem

87836

ChemSpider

79244.0

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...

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Last update: Monday, 3 November 2025

1-(BROMOMETHYL)-4-(1,1-DIMETHYLETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References