EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80975040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80975040


InChI Key	VBUHTNWZJXEZFD-UHFFFAOYSA-N
Smiles	O=C1C2=CC=C3C4=CC=C5C(=O)N(C(=O)C6=CC=C(C=7C=CC(C(=O)N1C(OCC)CC)=C2C37)C4=C56)C(OCC)CC
InChI	InChI=1/C34H30N2O6/c1-5-25(41-7-3)35-31(37)21-13-9-17-19-11-15-23-30-24(34(40)36(33(23)39)26(6-2)42-8-4)16-12-20(28(19)30)18-10-14-22(32(35)38)29(21)27(17)18/h9-16,25-26H,5-8H2,1-4H3

InChI Key

VBUHTNWZJXEZFD-UHFFFAOYSA-N

Smiles

O=C1C2=CC=C3C4=CC=C5C(=O)N(C(=O)C6=CC=C(C=7C=CC(C(=O)N1C(OCC)CC)=C2C37)C4=C56)C(OCC)CC

InChI

InChI=1/C34H30N2O6/c1-5-25(41-7-3)35-31(37)21-13-9-17-19-11-15-23-30-24(34(40)36(33(23)39)26(6-2)42-8-4)16-12-20(28(19)30)18-10-14-22(32(35)38)29(21)27(17)18/h9-16,25-26H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C34H30N2O6
Molecular Weight	562.21
AlogP	6.47
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	93.22
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H30N2O6

Molecular Weight

562.21

AlogP

6.47

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

93.22

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	59642-64-7
NORMAN SUSDAT
PubChem	21118435

Resources

Reference

CAS NUMBER

59642-64-7

NORMAN SUSDAT

PubChem

21118435

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

2,9-BIS(ETHOXYPROPYL)ANTHRA[2,1,9-DEF:6,5,10-D'E'F']DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE

Structure

Physicochemical Descriptors

Cross References