EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID8071306

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID8071306


InChI Key	KFZGCQOLFVUWBZ-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)[O-])=C3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=C(C5)NC=6N=C(F)N=C(F)C6Cl
InChI	InChI=1/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4

InChI Key

KFZGCQOLFVUWBZ-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)[O-])=C3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=5C=CC=C(C5)NC=6N=C(F)N=C(F)C6Cl

InChI

InChI=1/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C31H19ClF2N6O14S4
Molecular Weight	987.88
AlogP	-8.87
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	347.38
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C31H19ClF2N6O14S4

Molecular Weight

987.88

AlogP

-8.87

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

347.38

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	68238-92-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

68238-92-6

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

1,5-NAPHTHALENEDISULFONIC ACID, 2-[[8-[[3-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-1-HYDROXY-3,6-DISULFO-2-NAPHTHALENYL]AZO]-, TETRASODIUM SALT

Structure

Physicochemical Descriptors

Cross References