EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1065429

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1065429


InChI Key	AOMPWZIIJWGZLI-UHFFFAOYSA-N
Smiles	Cc1c(N/N=C/2C=CC(=CC2=O)[N+](=O)[O-])ccc(c1)N(CCO)CCC#N
InChI	InChI=1S/C18H19N5O4/c1-13-11-14(22(9-10-24)8-2-7-19)3-5-16(13)20-21-17-6-4-15(23(26)27)12-18(17)25/h3-6,11-12,20,24H,2,8-10H2,1H3/b21-17+

InChI Key

AOMPWZIIJWGZLI-UHFFFAOYSA-N

Smiles

Cc1c(N/N=C/2C=CC(=CC2=O)[N+](=O)[O-])ccc(c1)N(CCO)CCC#N

InChI

InChI=1S/C18H19N5O4/c1-13-11-14(22(9-10-24)8-2-7-19)3-5-16(13)20-21-17-6-4-15(23(26)27)12-18(17)25/h3-6,11-12,20,24H,2,8-10H2,1H3/b21-17+

Property Name	Value
Molecular Formula	C18H19N5O4
Molecular Weight	369.14
AlogP	1.77
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	131.86
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H19N5O4

Molecular Weight

369.14

AlogP

1.77

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

131.86

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13377-98-5
NORMAN SUSDAT
ChemSpider	7850431.0

Resources

Reference

CAS NUMBER

13377-98-5

NORMAN SUSDAT

ChemSpider

7850431.0

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

PROPANENITRILE, 3-[(2-HYDROXYETHYL)[4-[(2-HYDROXY-4-NITROPHENYL)AZO]-3-METHYLPHENYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References