EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6071580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6071580


InChI Key	IRGKJPHTQIWQTD-UHFFFAOYSA-N
Smiles	BrC1C(=O)c2ccc3C(=O)C(Br)C(=O)c4c3c2c(cc4)C1=O
InChI	InChI=1S/C16H6Br2O4/c17-11-13(19)5-1-2-6-10-8(16(22)12(18)14(6)20)4-3-7(9(5)10)15(11)21/h1-4,11-12H/t11-,12+

InChI Key

IRGKJPHTQIWQTD-UHFFFAOYSA-N

Smiles

BrC1C(=O)c2ccc3C(=O)C(Br)C(=O)c4c3c2c(cc4)C1=O

InChI

InChI=1S/C16H6Br2O4/c17-11-13(19)5-1-2-6-10-8(16(22)12(18)14(6)20)4-3-7(9(5)10)15(11)21/h1-4,11-12H/t11-,12+

Property Name	Value
Molecular Formula	C16H6Br2O4
Molecular Weight	419.86
AlogP	3.12
Hydrogen Bond Acceptor	4.0
Polar Surface Area	68.28
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H6Br2O4

Molecular Weight

419.86

AlogP

3.12

Hydrogen Bond Acceptor

4.0

Polar Surface Area

68.28

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	68516-49-4
NORMAN SUSDAT
PubChem	110408
ChemSpider	99119.0

Resources

Reference

CAS NUMBER

68516-49-4

NORMAN SUSDAT

PubChem

110408

ChemSpider

99119.0

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

1,3,6,8(2H,7H)-PYRENETETRONE, 2,7-DIBROMO-

Structure

Physicochemical Descriptors

Cross References