EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6D91NS781O
EPA CompTox	DTXSID5044520

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6D91NS781O

EPA CompTox

DTXSID5044520


InChI Key	SQFXATUXPUCFFO-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1
InChI	InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3

InChI Key

SQFXATUXPUCFFO-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1

InChI

InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3

Property Name	Value
Molecular Formula	C22H14Br4O4
Molecular Weight	657.76
AlogP	7.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H14Br4O4

Molecular Weight

657.76

AlogP

7.04

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1176-74-5
NORMAN SUSDAT
FDA SRS	6D91NS781O
PubChem	92873
ChemSpider	83837.0

Resources

Reference

CAS NUMBER

1176-74-5

NORMAN SUSDAT

FDA SRS

6D91NS781O

PubChem

92873

ChemSpider

83837.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRABROMOPHENOLPHTHALEIN ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References