EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067935


InChI Key	GTHNVSHMWNWRTL-UHFFFAOYSA-N
Smiles	COC(=O)OCCN(CCOC(=O)OC)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
InChI	InChI=1S/C21H21N5O8/c1-31-20(27)33-11-9-25(10-12-34-21(28)32-2)17-5-3-16(4-6-17)23-24-19-8-7-18(26(29)30)13-15(19)14-22/h3-8,13H,9-12H2,1-2H3/b24-23-

InChI Key

GTHNVSHMWNWRTL-UHFFFAOYSA-N

Smiles

COC(=O)OCCN(CCOC(=O)OC)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H21N5O8/c1-31-20(27)33-11-9-25(10-12-34-21(28)32-2)17-5-3-16(4-6-17)23-24-19-8-7-18(26(29)30)13-15(19)14-22/h3-8,13H,9-12H2,1-2H3/b24-23-

Property Name	Value
Molecular Formula	C21H21N5O8
Molecular Weight	471.14
AlogP	4.25
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	165.95
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C21H21N5O8

Molecular Weight

471.14

AlogP

4.25

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

165.95

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	35650-01-2
NORMAN SUSDAT
PubChem	118854
ChemSpider	106207.0

Resources

Reference

CAS NUMBER

35650-01-2

NORMAN SUSDAT

PubChem

118854

ChemSpider

106207.0

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

2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]-3-OXO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References