EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00222008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00222008


InChI Key	JRSHBBFKDLXHGI-UHFFFAOYSA-N
Smiles	Nc1c2c(=O)n(CCCOCCOc3ccccc3)c(=O)c2c(N)c2c1c(=O)c1ccccc1c2=O
InChI	InChI=1S/C27H23N3O6/c28-22-18-19(25(32)17-10-5-4-9-16(17)24(18)31)23(29)21-20(22)26(33)30(27(21)34)11-6-12-35-13-14-36-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14,28-29H2

InChI Key

JRSHBBFKDLXHGI-UHFFFAOYSA-N

Smiles

Nc1c2c(=O)n(CCCOCCOc3ccccc3)c(=O)c2c(N)c2c1c(=O)c1ccccc1c2=O

InChI

InChI=1S/C27H23N3O6/c28-22-18-19(25(32)17-10-5-4-9-16(17)24(18)31)23(29)21-20(22)26(33)30(27(21)34)11-6-12-35-13-14-36-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14,28-29H2

Property Name	Value
Molecular Formula	C27H23N3O6
Molecular Weight	485.16
AlogP	1.91
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	143.71
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C27H23N3O6

Molecular Weight

485.16

AlogP

1.91

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

143.71

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	71794-31-5
NORMAN SUSDAT
PubChem	44148558
ChemSpider	21168327.0

Resources

Reference

CAS NUMBER

71794-31-5

NORMAN SUSDAT

PubChem

44148558

ChemSpider

21168327.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References