EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4WNT366CU
EPA CompTox	DTXSID70188662

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4WNT366CU

EPA CompTox

DTXSID70188662


InChI Key	OREPDRBSWICSCF-UHFFFAOYSA-N
Smiles	Cc1c(C)c(CBr)c(C)c(C)c1CBr
InChI	InChI=1S/C12H16Br2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3

InChI Key

OREPDRBSWICSCF-UHFFFAOYSA-N

Smiles

Cc1c(C)c(CBr)c(C)c(C)c1CBr

InChI

InChI=1S/C12H16Br2/c1-7-8(2)12(6-14)10(4)9(3)11(7)5-13/h5-6H2,1-4H3

Property Name	Value
Molecular Formula	C12H16Br2
Molecular Weight	317.96
AlogP	4.71
Number of Rotational Bond	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16Br2

Molecular Weight

317.96

AlogP

4.71

Number of Rotational Bond

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	35168-64-0
NORMAN SUSDAT
FDA SRS	N4WNT366CU
PubChem	2752645
ChemSpider	2033728.0

Resources

Reference

CAS NUMBER

35168-64-0

NORMAN SUSDAT

FDA SRS

N4WNT366CU

PubChem

2752645

ChemSpider

2033728.0

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

1,4-BIS(BROMOMETHYL)-2,3,5,6-TETRAMETHYLBENZENE

Structure

Physicochemical Descriptors

Cross References