EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X7O89N7ZY0
EPA CompTox	DTXSID5021413

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X7O89N7ZY0

EPA CompTox

DTXSID5021413


InChI Key	PQYJRMFWJJONBO-UHFFFAOYSA-N
Smiles	BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr
InChI	InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

InChI Key

PQYJRMFWJJONBO-UHFFFAOYSA-N

Smiles

BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr

InChI

InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

Property Name	Value
Molecular Formula	C9H15Br6O4P1
Molecular Weight	691.58
AlogP	5.62
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	44.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C9H15Br6O4P1

Molecular Weight

691.58

AlogP

5.62

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

44.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	126-72-7
NORMAN SUSDAT
FDA SRS	X7O89N7ZY0
PubChem	31356
ChemSpider	29089.0

Resources

Reference

CAS NUMBER

126-72-7

NORMAN SUSDAT

FDA SRS

X7O89N7ZY0

PubChem

31356

ChemSpider

29089.0

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...

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Last update: Monday, 3 November 2025

TRIS(2,3-DIBROMOPROPYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References