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


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
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

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

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AMINOTRIMETHYLENE PHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References