EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10889883

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10889883


InChI Key	OCTJJSJKXMJFIF-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC(=CC3OC)C4=CC=C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])C(OC)=C4)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C
InChI	InChI=1/C38H32N6O18S4.4Na/c1-17(45)39-27-15-23(63(49,50)51)9-21-13-31(65(55,56)57)35(37(47)33(21)27)43-41-25-7-5-19(11-29(25)61-3)20-6-8-26(30(12-20)62-4)42-44-36-32(66(58,59)60)14-22-10-24(64(52,53)54)16-28(40-18(2)46)34(22)38(36)48;;;;/h5-16,47-48H,1-4H3,(H,39,45)(H,40,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4

InChI Key

OCTJJSJKXMJFIF-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC(=CC3OC)C4=CC=C(N=NC=5C(O)=C6C(C=C(C=C6NC(=O)C)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])C(OC)=C4)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C

InChI

InChI=1/C38H32N6O18S4.4Na/c1-17(45)39-27-15-23(63(49,50)51)9-21-13-31(65(55,56)57)35(37(47)33(21)27)43-41-25-7-5-19(11-29(25)61-3)20-6-8-26(30(12-20)62-4)42-44-36-32(66(58,59)60)14-22-10-24(64(52,53)54)16-28(40-18(2)46)34(22)38(36)48;;;;/h5-16,47-48H,1-4H3,(H,39,45)(H,40,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C38H32N6O18S4
Molecular Weight	1075.99
AlogP	-7.52
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	402.34
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C38H32N6O18S4

Molecular Weight

1075.99

AlogP

-7.52

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

402.34

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	67906-44-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

67906-44-9

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRASODIUM 3,3'-[(3,3'-DIMETHOXY[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[5-(ACETYLAMINO)-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE]

Structure

Physicochemical Descriptors

Cross References