EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00869174

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00869174


InChI Key	XAWMDMJHGFRFOV-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1C2c3cc(Br)c(O)c(Br)c3Oc4c(Br)c(O)c(Br)cc24
InChI	InChI=1/C20H10Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,13,25-26H,(H,27,28)

InChI Key

XAWMDMJHGFRFOV-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1C2c3cc(Br)c(O)c(Br)c3Oc4c(Br)c(O)c(Br)cc24

InChI

InChI=1/C20H10Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,13,25-26H,(H,27,28)

Property Name	Value
Molecular Formula	C20H10Br4O5
Molecular Weight	645.73
AlogP	7.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	86.99
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H10Br4O5

Molecular Weight

645.73

AlogP

7.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

86.99

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	16508-80-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

16508-80-8

NORMAN SUSDAT

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-(2,4,5,7-TETRABROMO-3,6-DIHYDROXY-9H-XANTHEN-9-YL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References