ISOSULFAN BLUE


Trade Names	ISOSULFAN BLUE LYMPHAZURIN
Synonyms	Acid blue 1 Acid blue v C.i. 42045 C.i. acid blue 1 C.i. food blue 3 Ci 42045 Food blue 3 Iso-sulfan blue Isosulfan blue Lymphazurin NSC-734902 P-1888 P-4125 Patent blue vf Patent blue violet Sulfan blue Sulphan blue Sulphan blue 2,5-disulfophenyl isomer
Status
Molecule Category	Mixture
UNII	39N9K8S2A4
EPA CompTox	DTXSID8057805


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YFKDCGWIINMRQY-UHFFFAOYSA-N
Smiles	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

Cross References

Resources	Reference
ChEMBL	CHEMBL1200859
FDA SRS	39N9K8S2A4
PubChem	50108
SureChEMBL	SCHEMBL3324345
ChEMBL	CHEMBL1201275
FDA SRS	NS6Q291771
PubChem	50108

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).