EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0067557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0067557


InChI Key	UECNRPKDQBDEFZ-UHFFFAOYSA-N
Smiles	CCCCOCCn1c(=N)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O
InChI	InChI=1S/C22H22N4O4/c1-2-3-9-30-10-8-26-21(25)15-16(22(26)29)18(24)14-13(17(15)23)19(27)11-6-4-5-7-12(11)20(14)28/h4-7,25H,2-3,8-10,23-24H2,1H3/b25-21+

InChI Key

UECNRPKDQBDEFZ-UHFFFAOYSA-N

Smiles

CCCCOCCn1c(=N)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O

InChI

InChI=1S/C22H22N4O4/c1-2-3-9-30-10-8-26-21(25)15-16(22(26)29)18(24)14-13(17(15)23)19(27)11-6-4-5-7-12(11)20(14)28/h4-7,25H,2-3,8-10,23-24H2,1H3/b25-21+

Property Name	Value
Molecular Formula	C22H22N4O4
Molecular Weight	406.16
AlogP	1.36
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	141.26
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H22N4O4

Molecular Weight

406.16

AlogP

1.36

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

141.26

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	30415-45-3
NORMAN SUSDAT
PubChem	121702
ChemSpider	108590.0

Resources

Reference

CAS NUMBER

30415-45-3

NORMAN SUSDAT

PubChem

121702

ChemSpider

108590.0

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-1,5,10-TRIONE, 4,11-DIAMINO-2-(2-BUTOXYETHYL)-2,3-DIHYDRO-3-IMINO-

Structure

Physicochemical Descriptors

Cross References