EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	1Y702GD0FG
EPA CompTox	DTXSID2027624

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

1Y702GD0FG

EPA CompTox

DTXSID2027624


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


InChI Key	YDONNITUKPKTIG-UHFFFAOYSA-N
Smiles	OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
InChI	InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

InChI Key

YDONNITUKPKTIG-UHFFFAOYSA-N

Smiles

OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O

InChI

InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

Property Name	Value
Molecular Formula	C3H12N1O9P3
Molecular Weight	298.97
AlogP	-1.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	175.83
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C3H12N1O9P3

Molecular Weight

298.97

AlogP

-1.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

175.83

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6419-19-8
NORMAN SUSDAT
FDA SRS	1Y702GD0FG
PubChem	16698
ChemSpider	15833.0

Resources

Reference

CAS NUMBER

6419-19-8

NORMAN SUSDAT

FDA SRS

1Y702GD0FG

PubChem

16698

ChemSpider

15833.0


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).

AMINOTRIMETHYLENE PHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References