EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NR4A7Q8YFA
EPA CompTox	DTXSID20999083

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NR4A7Q8YFA

EPA CompTox

DTXSID20999083


InChI Key	XPMYXNJOFNBHOK-UHFFFAOYSA-N
Smiles	BrC=1C=C(C=C(Br)C1OCC(Br)CBr)C
InChI	InChI=1/C10H10Br4O/c1-6-2-8(13)10(9(14)3-6)15-5-7(12)4-11/h2-3,7H,4-5H2,1H3

InChI Key

XPMYXNJOFNBHOK-UHFFFAOYSA-N

Smiles

BrC=1C=C(C=C(Br)C1OCC(Br)CBr)C

InChI

InChI=1/C10H10Br4O/c1-6-2-8(13)10(9(14)3-6)15-5-7(12)4-11/h2-3,7H,4-5H2,1H3

Property Name	Value
Molecular Formula	C10H10Br4O
Molecular Weight	461.75
AlogP	5.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H10Br4O

Molecular Weight

461.75

AlogP

5.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	77898-96-5
NORMAN SUSDAT
FDA SRS	NR4A7Q8YFA
PubChem	3018742

Resources

Reference

CAS NUMBER

77898-96-5

NORMAN SUSDAT

FDA SRS

NR4A7Q8YFA

PubChem

3018742

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

1,3-DIBROMO-2-(2,3-DIBROMOPROPOXY)-5-METHYLBENZENE

Structure

Physicochemical Descriptors

Cross References