EcoDrugPlus


Synonyms	P-53 P53 Tetrofosmin
Status
Molecule Category	UNKNOWN
UNII	3J0KPB596Q
EPA CompTox	DTXSID70155591

Synonyms

P-53

P53

Tetrofosmin

Status

Molecule Category

UNKNOWN

UNII

3J0KPB596Q

EPA CompTox

DTXSID70155591


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	QCWJONLQSHEGEJ-UHFFFAOYSA-N
Smiles	CCOCCP(CCOCC)CCP(CCOCC)CCOCC
InChI	InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

InChI Key

QCWJONLQSHEGEJ-UHFFFAOYSA-N

Smiles

CCOCCP(CCOCC)CCP(CCOCC)CCOCC

InChI

InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

Property Name	Value
Molecular Formula	C18H40O4P2
Molecular Weight	382.46
AlogP	4.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	19.0
Polar Surface Area	36.92
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H40O4P2

Molecular Weight

382.46

AlogP

4.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

19.0

Polar Surface Area

36.92

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
ChEBI	135598
ChEMBL	CHEMBL1615784
DrugBank	DB11180
DrugCentral	3592
FDA SRS	3J0KPB596Q
PubChem	4274
SureChEMBL	SCHEMBL136150
ZINC	ZINC000003780929

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

TETROFOSMIN

Structure

Physicochemical Descriptors

Cross References