EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GDW2HT7EZL
EPA CompTox	DTXSID10239985

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GDW2HT7EZL

EPA CompTox

DTXSID10239985


InChI Key	IUEBRWKNLMXYOE-UHFFFAOYSA-N
Smiles	CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O
InChI	InChI=1S/C19H20N2O3/c1-20-14-8-9-15(21-10-5-11-24-2)17-16(14)18(22)12-6-3-4-7-13(12)19(17)23/h3-4,6-9,20-21H,5,10-11H2,1-2H3

InChI Key

IUEBRWKNLMXYOE-UHFFFAOYSA-N

Smiles

CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O

InChI

InChI=1S/C19H20N2O3/c1-20-14-8-9-15(21-10-5-11-24-2)17-16(14)18(22)12-6-3-4-7-13(12)19(17)23/h3-4,6-9,20-21H,5,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C19H20N2O3
Molecular Weight	324.15
AlogP	2.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	67.43
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20N2O3

Molecular Weight

324.15

AlogP

2.95

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

67.43

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	93964-11-5
NORMAN SUSDAT
FDA SRS	GDW2HT7EZL
PubChem	16205903
ChemSpider	17334089.0

Resources

Reference

CAS NUMBER

93964-11-5

NORMAN SUSDAT

FDA SRS

GDW2HT7EZL

PubChem

16205903

ChemSpider

17334089.0

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...

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

Last update: Monday, 3 November 2025

1-((3-METHOXYPROPYL)AMINO)-4-(METHYLAMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References