EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2071786

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2071786


InChI Key	CLWTUYRFIABBIN-UHFFFAOYSA-N
Smiles	CC(C)OCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O
InChI	InChI=1S/C22H21N3O5/c1-10(2)30-9-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7,10H,5,8-9,23-24H2,1-2H3

InChI Key

CLWTUYRFIABBIN-UHFFFAOYSA-N

Smiles

CC(C)OCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O

InChI

InChI=1S/C22H21N3O5/c1-10(2)30-9-5-8-25-21(28)15-16(22(25)29)18(24)14-13(17(15)23)19(26)11-6-3-4-7-12(11)20(14)27/h3-4,6-7,10H,5,8-9,23-24H2,1-2H3

Property Name	Value
Molecular Formula	C22H21N3O5
Molecular Weight	407.15
AlogP	1.24
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	134.48
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H21N3O5

Molecular Weight

407.15

AlogP

1.24

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

134.48

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68856-25-7
NORMAN SUSDAT
PubChem	111659
ChemSpider	95848.0

Resources

Reference

CAS NUMBER

68856-25-7

NORMAN SUSDAT

PubChem

111659

ChemSpider

95848.0

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-(1-METHYLETHOXY)PROPYL]-

Structure

Physicochemical Descriptors

Cross References