EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7HQ7YK2A7M
EPA CompTox	DTXSID5073870

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7HQ7YK2A7M

EPA CompTox

DTXSID5073870


InChI Key	KHQDJFUIVSESDP-UHFFFAOYSA-N
Smiles	BrC1=C(Br)C=C2C(OC3=C(Br)C(Br)=C(Br)C=C23)=C1;Brc1cc2oc3c(Br)c(Br)c(Br)cc3c2cc1Br
InChI	InChI=1S/C12H3Br5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H

InChI Key

KHQDJFUIVSESDP-UHFFFAOYSA-N

Smiles

BrC1=C(Br)C=C2C(OC3=C(Br)C(Br)=C(Br)C=C23)=C1;Brc1cc2oc3c(Br)c(Br)c(Br)cc3c2cc1Br

InChI

InChI=1S/C12H3Br5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H

Property Name	Value
Molecular Formula	C12H3Br5O1
Molecular Weight	557.61
AlogP	7.4
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H3Br5O1

Molecular Weight

557.61

AlogP

7.4

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	131166-92-2
NORMAN SUSDAT
FDA SRS	7HQ7YK2A7M

Resources

Reference

CAS NUMBER

131166-92-2

NORMAN SUSDAT

FDA SRS

7HQ7YK2A7M

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

2,3,4,7,8-PENTABROMODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References