EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4070162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4070162


InChI Key	SOYBSGQXDYYMDH-UHFFFAOYSA-N
Smiles	COCCOCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O
InChI	InChI=1S/C22H21N3O6/c1-30-9-10-31-8-4-7-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-5-2-3-6-12(11)20(14)27/h2-3,5-6H,4,7-10,23-24H2,1H3

InChI Key

SOYBSGQXDYYMDH-UHFFFAOYSA-N

Smiles

COCCOCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O

InChI

InChI=1S/C22H21N3O6/c1-30-9-10-31-8-4-7-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-5-2-3-6-12(11)20(14)27/h2-3,5-6H,4,7-10,23-24H2,1H3

Property Name	Value
Molecular Formula	C22H21N3O6
Molecular Weight	423.14
AlogP	0.48
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	143.71
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H21N3O6

Molecular Weight

423.14

AlogP

0.48

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

143.71

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	65059-45-2
NORMAN SUSDAT
PubChem	103086
ChemSpider	86784.0

Resources

Reference

CAS NUMBER

65059-45-2

NORMAN SUSDAT

PubChem

103086

ChemSpider

86784.0

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...

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Last update: Monday, 3 November 2025

1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-2-[3-(2-METHOXYETHOXY)PROPYL]-

Structure

Physicochemical Descriptors

Cross References