ISOSULFAN BLUE

Search structure
Trade Names:
Synonyms:
Status: Approved (1981)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 39N9K8S2A4

Structure
InChI Key YFKDCGWIINMRQY-UHFFFAOYSA-N
Smile CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1
InChI
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N2O6S2
Molecular Weight 544.7
AlogP 4.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 117.82
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 3 D001943 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Vascular disorders
27.87
Immune system disorders
22.95
Skin and subcutaneous tissue disorders
21.31
Injury, poisoning and procedural complications
8.2
Cardiac disorders
3.28
General disorders and administration site conditions
3.28
Metabolism and nutrition disorders
3.28
Respiratory, thoracic and mediastinal disorders
3.28

Cross References

Resources Reference
CAS NUMBER 748080-29-7
ChEMBL CHEMBL1200859
EPA CompTox DTXSID8057805
FDA SRS 39N9K8S2A4
PubChem 50108
SureChEMBL SCHEMBL3324345
CAS NUMBER 748080-29-7
ChEMBL CHEMBL1201275
EPA CompTox DTXSID70225783
FDA SRS NS6Q291771
PubChem 50108
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