EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C38LL3GG3V
EPA CompTox	DTXSID90965578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C38LL3GG3V

EPA CompTox

DTXSID90965578


InChI Key	DQGNLNFUQUMVEJ-UHFFFAOYSA-N
Smiles	BrC=1C=C(Br)C(OCC(O)CO)=C(Br)C1
InChI	InChI=1/C9H9Br3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2

InChI Key

DQGNLNFUQUMVEJ-UHFFFAOYSA-N

Smiles

BrC=1C=C(Br)C(OCC(O)CO)=C(Br)C1

InChI

InChI=1/C9H9Br3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2

Property Name	Value
Molecular Formula	C9H9Br3O3
Molecular Weight	401.81
AlogP	2.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	49.69
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9Br3O3

Molecular Weight

401.81

AlogP

2.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

49.69

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	51286-98-7
NORMAN SUSDAT
FDA SRS	C38LL3GG3V
PubChem	3016640

Resources

Reference

CAS NUMBER

51286-98-7

NORMAN SUSDAT

FDA SRS

C38LL3GG3V

PubChem

3016640

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

3-(2,4,6-TRIBROMOPHENOXY)PROPANE-1,2-DIOL

Structure

Physicochemical Descriptors

Cross References