EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90917996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90917996


InChI Key	QHOBDFATZLJVHB-UHFFFAOYSA-N
Smiles	ClCCOCC(O)COCC(Br)CBr
InChI	InChI=1/C8H15Br2ClO3/c9-3-7(10)4-14-6-8(12)5-13-2-1-11/h7-8,12H,1-6H2

InChI Key

QHOBDFATZLJVHB-UHFFFAOYSA-N

Smiles

ClCCOCC(O)COCC(Br)CBr

InChI

InChI=1/C8H15Br2ClO3/c9-3-7(10)4-14-6-8(12)5-13-2-1-11/h7-8,12H,1-6H2

Property Name	Value
Molecular Formula	C8H15Br2ClO3
Molecular Weight	351.91
AlogP	1.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	38.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H15Br2ClO3

Molecular Weight

351.91

AlogP

1.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

38.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	93778-74-6
NORMAN SUSDAT
PubChem	3022341

Resources

Reference

CAS NUMBER

93778-74-6

NORMAN SUSDAT

PubChem

3022341

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

1-(2-CHLOROETHOXY)-3-(2,3-DIBROMOPROPOXY)PROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References