EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50174003

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50174003


InChI Key	UNEWTZKBSHBFEM-UHFFFAOYSA-N
Smiles	CCCCNC(=O)c1cc(NC)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI	InChI=1S/C20H21N3O3/c1-3-4-9-23-20(26)13-10-14(22-2)15-16(17(13)21)19(25)12-8-6-5-7-11(12)18(15)24/h5-8,10,22H,3-4,9,21H2,1-2H3,(H,23,26)

InChI Key

UNEWTZKBSHBFEM-UHFFFAOYSA-N

Smiles

CCCCNC(=O)c1cc(NC)c2C(=O)c3c(cccc3)C(=O)c2c1N

InChI

InChI=1S/C20H21N3O3/c1-3-4-9-23-20(26)13-10-14(22-2)15-16(17(13)21)19(25)12-8-6-5-7-11(12)18(15)24/h5-8,10,22H,3-4,9,21H2,1-2H3,(H,23,26)

Property Name	Value
Molecular Formula	C20H21N3O3
Molecular Weight	351.16
AlogP	3.19
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	104.78
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H21N3O3

Molecular Weight

351.16

AlogP

3.19

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

104.78

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	20171-06-6
NORMAN SUSDAT
PubChem	88392
ChemSpider	79746.0

Resources

Reference

CAS NUMBER

20171-06-6

NORMAN SUSDAT

PubChem

88392

ChemSpider

79746.0

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-AMINO-N-BUTYL-9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References