ISOSULFAN BLUE

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Search structure


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
Status
Molecule Category	Mixture
UNII	39N9K8S2A4
EPA CompTox	DTXSID8057805

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

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...

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Last update: Monday, 3 November 2025