EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	J90A52459R
EPA CompTox	DTXSID10889469

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

J90A52459R

EPA CompTox

DTXSID10889469


InChI Key	YWYZEGXAUVWDED-UHFFFAOYSA-N
Smiles	[NH4+].[NH4+].[NH4+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
InChI	InChI=1/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3

InChI Key

YWYZEGXAUVWDED-UHFFFAOYSA-N

Smiles

[NH4+].[NH4+].[NH4+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]

InChI

InChI=1/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3

Property Name	Value
Molecular Formula	C6H17N3O7
Molecular Weight	243.11
AlogP	-0.76
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	237.13
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C6H17N3O7

Molecular Weight

243.11

AlogP

-0.76

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

237.13

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3458-72-8
NORMAN SUSDAT
FDA SRS	J90A52459R

Resources

Reference

CAS NUMBER

3458-72-8

NORMAN SUSDAT

FDA SRS

J90A52459R

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

TRIAMMONIUM CITRATE

Structure

Physicochemical Descriptors

Cross References