EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20234582

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20234582


InChI Key	PTWBWTHLDIERJK-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=S(=O)([O-])C=1N=C(N=C(N1)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1/C3H3N3O9S3.3Na/c7-16(8,9)1-4-2(17(10,11)12)6-3(5-1)18(13,14)15;;;/h(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3

InChI Key

PTWBWTHLDIERJK-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=S(=O)([O-])C=1N=C(N=C(N1)S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1/C3H3N3O9S3.3Na/c7-16(8,9)1-4-2(17(10,11)12)6-3(5-1)18(13,14)15;;;/h(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C3H3N3O9S3
Molecular Weight	386.85
AlogP	-12.4
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	3.0
Polar Surface Area	210.27
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C3H3N3O9S3

Molecular Weight

386.85

AlogP

-12.4

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

3.0

Polar Surface Area

210.27

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85391-96-4
NORMAN SUSDAT
PubChem	11970931

Resources

Reference

CAS NUMBER

85391-96-4

NORMAN SUSDAT

PubChem

11970931

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...

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Last update: Monday, 3 November 2025

TRISODIUM 1,3,5-TRIAZINE-2,4,6-TRISULPHONATE

Structure

Physicochemical Descriptors

Cross References