EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y75Q6455G0
EPA CompTox	DTXSID00446621

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y75Q6455G0

EPA CompTox

DTXSID00446621


InChI Key	VIMWZZMUASPQPL-UHFFFAOYSA-N
Smiles	CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC
InChI	InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3

InChI Key

VIMWZZMUASPQPL-UHFFFAOYSA-N

Smiles

CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3

Property Name	Value
Molecular Formula	C12H19Br1O6
Molecular Weight	338.04
AlogP	1.45
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	78.9
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H19Br1O6

Molecular Weight

338.04

AlogP

1.45

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

78.9

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	71170-82-6
NORMAN SUSDAT
FDA SRS	Y75Q6455G0
PubChem	10871494
ChemSpider	9046775.0

Resources

Reference

CAS NUMBER

71170-82-6

NORMAN SUSDAT

FDA SRS

Y75Q6455G0

PubChem

10871494

ChemSpider

9046775.0

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

TRIETHYL 3-BROMOPROPANE-1,1,1-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References