EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2072702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2072702


InChI Key	QDGGBOJNWZLJBX-UHFFFAOYSA-N
Smiles	COC(=O)OCCN(CCOC(=O)OC)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C21H22Cl2N4O8/c1-13-10-14(26(6-8-34-20(28)32-2)7-9-35-21(29)33-3)4-5-18(13)24-25-19-16(22)11-15(27(30)31)12-17(19)23/h4-5,10-12H,6-9H2,1-3H3

InChI Key

QDGGBOJNWZLJBX-UHFFFAOYSA-N

Smiles

COC(=O)OCCN(CCOC(=O)OC)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H22Cl2N4O8/c1-13-10-14(26(6-8-34-20(28)32-2)7-9-35-21(29)33-3)4-5-18(13)24-25-19-16(22)11-15(27(30)31)12-17(19)23/h4-5,10-12H,6-9H2,1-3H3

Property Name	Value
Molecular Formula	C21H22Cl2N4O8
Molecular Weight	528.08
AlogP	6.0
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	142.16
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C21H22Cl2N4O8

Molecular Weight

528.08

AlogP

6.0

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

142.16

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	73003-64-2
NORMAN SUSDAT
PubChem	166401
ChemSpider	145665.0

Resources

Reference

CAS NUMBER

73003-64-2

NORMAN SUSDAT

PubChem

166401

ChemSpider

145665.0

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-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]-3-OXO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References