EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	PKYNGKRCTDKWSY-UHFFFAOYSA-N
Smiles	Oc1c(cc(Cn2c(=O)n(Cc3cc(C4CCCCC4)c(O)c(c3)C3CCCCC3)c(=O)n(Cc3cc(C4CCCCC4)c(O)c(c3)C3CCCCC3)c2=O)cc1C1CCCCC1)C1CCCCC1
InChI	InChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2

InChI Key

PKYNGKRCTDKWSY-UHFFFAOYSA-N

Smiles

Oc1c(cc(Cn2c(=O)n(Cc3cc(C4CCCCC4)c(O)c(c3)C3CCCCC3)c(=O)n(Cc3cc(C4CCCCC4)c(O)c(c3)C3CCCCC3)c2=O)cc1C1CCCCC1)C1CCCCC1

InChI

InChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2

Property Name	Value
Molecular Formula	C60H81N3O6
Molecular Weight	939.61
AlogP	13.72
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	126.69
Heavy Atoms	69.0

Property Name

Value

Molecular Formula

C60H81N3O6

Molecular Weight

939.61

AlogP

13.72

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

126.69

Heavy Atoms

69.0

Resources	Reference
NORMAN SUSDAT
PubChem	23513090

Resources

Reference

NORMAN SUSDAT

PubChem

23513090

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

1,3,5-TRIS(3,5-DICYCLOHEXYL-4-HYDROXYBENZYL)PERHYDRO-1,3,5-TRIAZINE-2,4,6-TRIONE

Structure

Physicochemical Descriptors

Cross References