EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70219102

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70219102


InChI Key	YCCFZXJJUOXAGV-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(=C3)[N+](=O)[O-])C
InChI	InChI=1/C18H14N2O12S3.3Na/c1-9-2-3-10(6-14(9)20(22)23)18(21)19-13-4-5-15(34(27,28)29)12-7-11(33(24,25)26)8-16(17(12)13)35(30,31)32;;;/h2-8H,1H3,(H,19,21)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3

InChI Key

YCCFZXJJUOXAGV-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(=C3)[N+](=O)[O-])C

InChI

InChI=1/C18H14N2O12S3.3Na/c1-9-2-3-10(6-14(9)20(22)23)18(21)19-13-4-5-15(34(27,28)29)12-7-11(33(24,25)26)8-16(17(12)13)35(30,31)32;;;/h2-8H,1H3,(H,19,21)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C18H15N2O12S3
Molecular Weight	611.92
AlogP	-8.44
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	247.33
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C18H15N2O12S3

Molecular Weight

611.92

AlogP

-8.44

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

247.33

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	69031-54-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

69031-54-5

NORMAN SUSDAT

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-[(4-METHYL-3-NITROBENZOYL)AMINO]NAPHTHALENE-1,3,5-TRISULPHONATE

Structure

Physicochemical Descriptors

Cross References