EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70233348

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70233348


InChI Key	MGDULFZSNSEMJZ-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C([O-])CC(OCCC)(C(=O)[O-])CC(=O)[O-]
InChI	InChI=1/C9H14O7.3Na/c1-2-3-16-9(8(14)15,4-6(10)11)5-7(12)13;;;/h2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15);;;/q;3*+1/p-3

InChI Key

MGDULFZSNSEMJZ-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C([O-])CC(OCCC)(C(=O)[O-])CC(=O)[O-]

InChI

InChI=1/C9H14O7.3Na/c1-2-3-16-9(8(14)15,4-6(10)11)5-7(12)13;;;/h2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C9H14O7
Molecular Weight	300.02
AlogP	-12.81
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	129.62
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C9H14O7

Molecular Weight

300.02

AlogP

-12.81

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

129.62

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	84370-85-4
NORMAN SUSDAT
PubChem	11970823

Resources

Reference

CAS NUMBER

84370-85-4

NORMAN SUSDAT

PubChem

11970823

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

TRISODIUM 2-PROPOXYPROPANE-1,2,3-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References