EcoDrugPlus


Synonyms	830-15455 IRDye 800BK Nerindocianine
Status
Molecule Category	Free-form
UNII	1GZ5G85KVT

Synonyms

830-15455

IRDye 800BK

Nerindocianine

Status

Molecule Category

Free-form

UNII

1GZ5G85KVT


InChI Key	FRMYEKPWHJAHIO-UHFFFAOYSA-N
Smiles	CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChI	InChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)

InChI Key

FRMYEKPWHJAHIO-UHFFFAOYSA-N

Smiles

CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21

InChI

InChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)

Property Name	Value
Molecular Formula	C44H52N2O16S5
Molecular Weight	1025.23

Property Name

Value

Molecular Formula

C44H52N2O16S5

Molecular Weight

1025.23

Resources	Reference
ChEMBL	CHEMBL4298162
FDA SRS	1GZ5G85KVT
PubChem	137105678
SureChEMBL	SCHEMBL17767109

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NERINDOCIANINE

Structure

Physicochemical Descriptors

Cross References