EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40928335

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40928335


InChI Key	YTDLEQOJLBILDS-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=S(=O)([O-])OC1=C2C=CC=CC2=C(OS(=O)(=O)[O-])C=3C=4N=C5C=CC6=C7C=CC=CC7=C(OS(=O)(=O)[O-])C8=CC=C(C4C=CC13)C5=C86
InChI	InChI=1/C31H17NO12S3.3Na/c33-45(34,35)42-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(44-47(39,40)41)21-8-4-3-7-20(21)30(23)43-46(36,37)38;;;/h1-14H,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3

InChI Key

YTDLEQOJLBILDS-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=S(=O)([O-])OC1=C2C=CC=CC2=C(OS(=O)(=O)[O-])C=3C=4N=C5C=CC6=C7C=CC=CC7=C(OS(=O)(=O)[O-])C8=CC=C(C4C=CC13)C5=C86

InChI

InChI=1/C31H17NO12S3.3Na/c33-45(34,35)42-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(44-47(39,40)41)21-8-4-3-7-20(21)30(23)43-46(36,37)38;;;/h1-14H,(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C31H17NO12S3
Molecular Weight	756.94
AlogP	-3.88
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	6.0
Polar Surface Area	212.18
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C31H17NO12S3

Molecular Weight

756.94

AlogP

-3.88

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

6.0

Polar Surface Area

212.18

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	13390-52-8
NORMAN SUSDAT
PubChem	21124538

Resources

Reference

CAS NUMBER

13390-52-8

NORMAN SUSDAT

PubChem

21124538

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 ANTHRA[2,1,9-MNA]NAPHTH[2,3-H]ACRIDINE-5,10,15-TRIYL TRIS(SULPHATE)

Structure

Physicochemical Descriptors

Cross References