EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances
Molecule Category	Free-form
EPA CompTox	DTXSID2029321

Keyword(s):

Persistent mobile and Toxic Substances

Molecule Category

Free-form

EPA CompTox

DTXSID2029321


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


InChI Key	DUYCTCQXNHFCSJ-UHFFFAOYSA-M
Smiles	C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)[O-])CP(=O)(O)O
InChI	InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-1

InChI Key

DUYCTCQXNHFCSJ-UHFFFAOYSA-M

Smiles

C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)[O-])CP(=O)(O)O

InChI

InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-1

Property Name	Value
Molecular Formula	C9H27N3O15P5
Molecular Weight	572.01
AlogP	-3.06
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	16.0
Polar Surface Area	300.2
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C9H27N3O15P5

Molecular Weight

572.01

AlogP

-3.06

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

16.0

Polar Surface Area

300.2

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	22042-96-2
NORMAN SUSDAT
PubChem	139594814

Resources

Reference

CAS NUMBER

22042-96-2

NORMAN SUSDAT

PubChem

139594814


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).

[[(PHOSPHONOMETHYL)IMINO]BIS[(ETHYLENENITRILO)BIS(METHYLENE)]]TETRAKISPHOSPHONIC ACID, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References