EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8072580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8072580


InChI Key	IHGNMANWSZRSPH-UHFFFAOYSA-N
Smiles	CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
InChI	InChI=1S/C21H22N6O5/c1-4-26(10-9-21(29)32-3)16-5-8-19(20(12-16)23-14(2)28)25-24-18-7-6-17(27(30)31)11-15(18)13-22/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,28)/b25-24-

InChI Key

IHGNMANWSZRSPH-UHFFFAOYSA-N

Smiles

CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H22N6O5/c1-4-26(10-9-21(29)32-3)16-5-8-19(20(12-16)23-14(2)28)25-24-18-7-6-17(27(30)31)11-15(18)13-22/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,28)/b25-24-

Property Name	Value
Molecular Formula	C21H22N6O5
Molecular Weight	438.17
AlogP	4.88
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	153.78
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H22N6O5

Molecular Weight

438.17

AlogP

4.88

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

153.78

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	72595-17-6
NORMAN SUSDAT
PubChem	175086
ChemSpider	21168462.0

Resources

Reference

CAS NUMBER

72595-17-6

NORMAN SUSDAT

PubChem

175086

ChemSpider

21168462.0

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

.BETA.-ALANINE, N-[3-(ACETYLAMINO)-4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-N-ETHYL-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References