EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:749330 - isosulfan blue

Default Structure
ChEBI IDCHEBI:749330
ChEBI Nameisosulfan blue
Stars
Last Modified29 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaNa.C27H31N2O6S2
Net Charge0
Average Mass566.677
Monoisotopic Mass566.15212
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C27H32N2O6S2.Na/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);/q;+1/p-1
InChIKeyNLUFDZBOHMOBOE-UHFFFAOYSA-M
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
isosulfan blue (CHEBI:749330) has role antineoplastic agent (CHEBI:35610)
isosulfan blue (CHEBI:749330) is a diarylmethane (CHEBI:51614)
Synonyms  Source
Acid blue 1ChEMBL
Acid blue vChEMBL
C.i. 42045ChEMBL
Ci 42045ChEMBL
C.i. acid blue 1ChEMBL
C.i. food blue 3ChEMBL
Brand Name  Source
LymphazurinChEMBL