EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SK3NX9AZ2J
EPA CompTox	DTXSID40183008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SK3NX9AZ2J

EPA CompTox

DTXSID40183008


InChI Key	LLJOTVJDOVGQAD-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(=C1)Br)c1cc(Br)c(O)c(Br)c1
InChI	InChI=1S/C23H16Br4O4/c1-11(2)31-23(30)15-6-4-3-5-14(15)20(12-7-16(24)21(28)17(25)8-12)13-9-18(26)22(29)19(27)10-13/h3-11,28H,1-2H3

InChI Key

LLJOTVJDOVGQAD-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C23H16Br4O4/c1-11(2)31-23(30)15-6-4-3-5-14(15)20(12-7-16(24)21(28)17(25)8-12)13-9-18(26)22(29)19(27)10-13/h3-11,28H,1-2H3

Property Name	Value
Molecular Formula	C23H16Br4O4
Molecular Weight	671.78
AlogP	7.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H16Br4O4

Molecular Weight

671.78

AlogP

7.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	28818-24-8
NORMAN SUSDAT
FDA SRS	SK3NX9AZ2J
PubChem	96870
ChemSpider	87465.0

Resources

Reference

CAS NUMBER

28818-24-8

NORMAN SUSDAT

FDA SRS

SK3NX9AZ2J

PubChem

96870

ChemSpider

87465.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ISOPROPYL 2-((3,5-DIBROMO-4-HYDROXYPHENYL)(3,5-DIBROMO-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL)BENZOATE

Structure

Physicochemical Descriptors

Cross References