EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00721581

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00721581


InChI Key	ZKKKLLCZQLMYEQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCCCCCCC)c3C(=O)c4ccccc4C(=O)c23)c2C(=O)c3ccccc3C(=O)c12
InChI	InChI=1S/C52H60N2O6/c1-3-5-7-9-11-13-15-17-19-29-43(55)53-41-33-31-35(45-47(41)51(59)39-27-23-21-25-37(39)49(45)57)36-32-34-42(54-44(56)30-20-18-16-14-12-10-8-6-4-2)48-46(36)50(58)38-26-22-24-28-40(38)52(48)60/h21-28,31-34H,3-20,29-30H2,1-2H3,(H,53,55)(H,54,56)

InChI Key

ZKKKLLCZQLMYEQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCCCCCCC)c3C(=O)c4ccccc4C(=O)c23)c2C(=O)c3ccccc3C(=O)c12

InChI

InChI=1S/C52H60N2O6/c1-3-5-7-9-11-13-15-17-19-29-43(55)53-41-33-31-35(45-47(41)51(59)39-27-23-21-25-37(39)49(45)57)36-32-34-42(54-44(56)30-20-18-16-14-12-10-8-6-4-2)48-46(36)50(58)38-26-22-24-28-40(38)52(48)60/h21-28,31-34H,3-20,29-30H2,1-2H3,(H,53,55)(H,54,56)

Property Name	Value
Molecular Formula	C52H60N2O6
Molecular Weight	808.45
AlogP	13.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	133.46
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C52H60N2O6

Molecular Weight

808.45

AlogP

13.92

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

133.46

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	136897-58-0
NORMAN SUSDAT
PubChem	57348154
ChemSpider	28682263.0

Resources

Reference

CAS NUMBER

136897-58-0

NORMAN SUSDAT

PubChem

57348154

ChemSpider

28682263.0

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

N,N'-(9,9',10,10'-TETRAOXO[9,9',10,10'-TETRAHYDRO-1,1'-BIANTHRACENE]-4,4'-DIYL)DIDODECANAMIDE

Structure

Physicochemical Descriptors

Cross References