EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8R38RX6A7L
EPA CompTox	DTXSID20192118

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8R38RX6A7L

EPA CompTox

DTXSID20192118


InChI Key	JZTAIFJWWKIHKJ-UHFFFAOYSA-N
Smiles	CN(C)CCCNc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1
InChI	InChI=1S/C19H20N2O3/c1-21(2)11-5-10-20-14-8-9-15(22)17-16(14)18(23)12-6-3-4-7-13(12)19(17)24/h3-4,6-9,20,22H,5,10-11H2,1-2H3

InChI Key

JZTAIFJWWKIHKJ-UHFFFAOYSA-N

Smiles

CN(C)CCCNc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1

InChI

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

Property Name	Value
Molecular Formula	C19H20N2O3
Molecular Weight	324.15
AlogP	2.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	69.64
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20N2O3

Molecular Weight

324.15

AlogP

2.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

69.64

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	38866-17-0
NORMAN SUSDAT
FDA SRS	8R38RX6A7L
PubChem	72739
ChemSpider	65578.0

Resources

Reference

CAS NUMBER

38866-17-0

NORMAN SUSDAT

FDA SRS

8R38RX6A7L

PubChem

72739

ChemSpider

65578.0

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

1-((3-(DIMETHYLAMINO)PROPYL)AMINO)-4-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References