EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5072519

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5072519


InChI Key	DTJYROFTDDFIPE-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl
InChI	InChI=1/C27H17ClF2N6O11S3.3Na/c28-21-24(29)33-27(30)34-25(21)31-14-7-5-12(6-8-14)26(38)32-17-11-15(48(39,40)41)9-13-10-19(50(45,46)47)22(23(37)20(13)17)36-35-16-3-1-2-4-18(16)49(42,43)44;;;/h1-11,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

InChI Key

DTJYROFTDDFIPE-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl

InChI

InChI=1/C27H17ClF2N6O11S3.3Na/c28-21-24(29)33-27(30)34-25(21)31-14-7-5-12(6-8-14)26(38)32-17-11-15(48(39,40)41)9-13-10-19(50(45,46)47)22(23(37)20(13)17)36-35-16-3-1-2-4-18(16)49(42,43)44;;;/h1-11,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C27H17ClF2N6O11S3
Molecular Weight	835.92
AlogP	-4.89
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	283.46
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C27H17ClF2N6O11S3

Molecular Weight

835.92

AlogP

-4.89

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

283.46

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	72152-49-9
NORMAN SUSDAT
PubChem	166233

Resources

Reference

CAS NUMBER

72152-49-9

NORMAN SUSDAT

PubChem

166233

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

2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-[(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]BENZOYL]AMINO]-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-, TRISODIUM SALT

Structure

Physicochemical Descriptors

Cross References