4-HYDROXY-5-[(2-HYDROXYNAPHTHYL)AZO]-3-[(2-HYDROXY-3-NITRO-5-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key YGQOEPLGJKWCPD-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(=CC(N=NC2=C(O)C3=C(N=NC4=C(O)C=CC=5C=CC=CC54)C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)=C1O)S(=O)(=O)O
InChI
InChI=1/C26H17N5O14S3/c32-20-6-5-12-3-1-2-4-16(12)23(20)29-27-17-9-14(46(37,38)39)7-13-8-21(48(43,44)45)24(26(34)22(13)17)30-28-18-10-15(47(40,41)42)11-19(25(18)33)31(35)36/h1-11,32-34H,(H,37,38,39)(H,40,41,42)(H,43,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18N5O14S3
Molecular Weight 718.99
AlogP 5.59
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 316.38
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 61670-11-9
NORMAN SUSDAT
PubChem 135666472
CONTENTS