EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30219103

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30219103


InChI Key	BXBFOMQNPGQPJK-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(N)=C3)C
InChI	InChI=1/C18H16N2O10S3.3Na/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30;;;/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3

InChI Key

BXBFOMQNPGQPJK-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(N)=C3)C

InChI

InChI=1/C18H16N2O10S3.3Na/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30;;;/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C18H16N2O10S3
Molecular Weight	581.94
AlogP	-8.76
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	230.21
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C18H16N2O10S3

Molecular Weight

581.94

AlogP

-8.76

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

230.21

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	69031-55-6
NORMAN SUSDAT
PubChem	365462

Resources

Reference

CAS NUMBER

69031-55-6

NORMAN SUSDAT

PubChem

365462

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 8-[(3-AMINO-4-METHYLBENZOYL)AMINO]NAPHTHALENE-1,3,5-TRISULPHONATE

Structure

Physicochemical Descriptors

Cross References