EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6U2YT4X6PP
EPA CompTox	DTXSID70163116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6U2YT4X6PP

EPA CompTox

DTXSID70163116


InChI Key	JEIYUIDTNDWRJV-UHFFFAOYSA-N
Smiles	COCCCNC(=O)c1cc(c2C(=O)c3c(cccc3)C(=O)c2c1N)[N+](=O)[O-]
InChI	InChI=1S/C19H17N3O6/c1-28-8-4-7-21-19(25)12-9-13(22(26)27)14-15(16(12)20)18(24)11-6-3-2-5-10(11)17(14)23/h2-3,5-6,9H,4,7-8,20H2,1H3,(H,21,25)

InChI Key

JEIYUIDTNDWRJV-UHFFFAOYSA-N

Smiles

COCCCNC(=O)c1cc(c2C(=O)c3c(cccc3)C(=O)c2c1N)[N+](=O)[O-]

InChI

InChI=1S/C19H17N3O6/c1-28-8-4-7-21-19(25)12-9-13(22(26)27)14-15(16(12)20)18(24)11-6-3-2-5-10(11)17(14)23/h2-3,5-6,9H,4,7-8,20H2,1H3,(H,21,25)

Property Name	Value
Molecular Formula	C19H17N3O6
Molecular Weight	383.11
AlogP	2.29
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	145.12
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H17N3O6

Molecular Weight

383.11

AlogP

2.29

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

145.12

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1456-63-9
NORMAN SUSDAT
FDA SRS	6U2YT4X6PP
PubChem	5464507
ChemSpider	4576683.0

Resources

Reference

CAS NUMBER

1456-63-9

NORMAN SUSDAT

FDA SRS

6U2YT4X6PP

PubChem

5464507

ChemSpider

4576683.0

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-9,10-DIHYDRO-N-(3-METHOXYPROPYL)-4-NITRO-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References