EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70241185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70241185


InChI Key	KXLVTWBHOAXHQM-AYBUMKCRSA-N
Smiles	BrCC(=O)OC[C@@H](OC(=O)CBr)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@H](COC(=O)CBr)OC(=O)CBr
InChI	InChI=1S/C18H20Br6O12/c19-1-11(25)31-7-9(33-13(27)3-21)17(35-15(29)5-23)18(36-16(30)6-24)10(34-14(28)4-22)8-32-12(26)2-20/h9-10,17-18H,1-8H2/t9-,10+,17-,18-/m1/s1

InChI Key

KXLVTWBHOAXHQM-AYBUMKCRSA-N

Smiles

BrCC(=O)OC[C@@H](OC(=O)CBr)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@H](COC(=O)CBr)OC(=O)CBr

InChI

InChI=1S/C18H20Br6O12/c19-1-11(25)31-7-9(33-13(27)3-21)17(35-15(29)5-23)18(36-16(30)6-24)10(34-14(28)4-22)8-32-12(26)2-20/h9-10,17-18H,1-8H2/t9-,10+,17-,18-/m1/s1

Property Name	Value
Molecular Formula	C18H20Br6O12
Molecular Weight	901.61
AlogP	2.09
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	17.0
Polar Surface Area	157.8
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C18H20Br6O12

Molecular Weight

901.61

AlogP

2.09

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

17.0

Polar Surface Area

157.8

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94232-79-8
NORMAN SUSDAT
PubChem	44151521
ChemSpider	21167260.0

Resources

Reference

CAS NUMBER

94232-79-8

NORMAN SUSDAT

PubChem

44151521

ChemSpider

21167260.0

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

D-GLUCITOL HEXAKIS(BROMOACETATE)

Structure

Physicochemical Descriptors

Cross References