EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60237436

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60237436


InChI Key	KNBISBCBPCETQE-UHFFFAOYSA-N
Smiles	[O-]C=O.[O-]C=O.[O-]C=O.C[N+]1=C(C=CNc2ccc(Nc3nc(Nc4ccc(NC=CC5=[N+](C)c6ccccc6C5(C)C)cc4)nc(Nc4ccc(NC=CC5=[N+](C)c6ccccc6C5(C)C)cc4)n3)cc2)C(C)(C)c2ccccc12
InChI	InChI=1S/C60H60N12/c1-58(2)46-16-10-13-19-49(46)70(7)52(58)34-37-61-40-22-28-43(29-23-40)64-55-67-56(65-44-30-24-41(25-31-44)62-38-35-53-59(3,4)47-17-11-14-20-50(47)71(53)8)69-57(68-55)66-45-32-26-42(27-33-45)63-39-36-54-60(5,6)48-18-12-15-21-51(48)72(54)9/h10-39H,1-9H3,(H3,64,65,66,67,68,69)/p+3

InChI Key

KNBISBCBPCETQE-UHFFFAOYSA-N

Smiles

[O-]C=O.[O-]C=O.[O-]C=O.C[N+]1=C(C=CNc2ccc(Nc3nc(Nc4ccc(NC=CC5=[N+](C)c6ccccc6C5(C)C)cc4)nc(Nc4ccc(NC=CC5=[N+](C)c6ccccc6C5(C)C)cc4)n3)cc2)C(C)(C)c2ccccc12

InChI

InChI=1S/C60H60N12/c1-58(2)46-16-10-13-19-49(46)70(7)52(58)34-37-61-40-22-28-43(29-23-40)64-55-67-56(65-44-30-24-41(25-31-44)62-38-35-53-59(3,4)47-17-11-14-20-50(47)71(53)8)69-57(68-55)66-45-32-26-42(27-33-45)63-39-36-54-60(5,6)48-18-12-15-21-51(48)72(54)9/h10-39H,1-9H3,(H3,64,65,66,67,68,69)/p+3

Property Name	Value
Molecular Formula	C60H63N12
Molecular Weight	951.53
AlogP	8.39
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	126.39
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C60H63N12

Molecular Weight

951.53

AlogP

8.39

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

126.39

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	88949-22-8
NORMAN SUSDAT
PubChem	56843896
ChemSpider	23353534.0

Resources

Reference

CAS NUMBER

88949-22-8

NORMAN SUSDAT

PubChem

56843896

ChemSpider

23353534.0

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

2,2',2''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIS(IMINO-P-PHENYLENEIMINOVINYLENE))TRIS(1,3,3-TRIMETHYL-3H-INDOLIUM) TRIFORMATE

Structure

Physicochemical Descriptors

Cross References