EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070711


InChI Key	TTXGBEVCKFDELR-UHFFFAOYSA-N
Smiles	CCNc1cc(NC(=O)CC)c(cc1OCCOC)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C20H23ClN6O7/c1-4-19(28)23-14-10-16(22-5-2)18(34-7-6-33-3)11-15(14)24-25-20-13(21)8-12(26(29)30)9-17(20)27(31)32/h8-11,22H,4-7H2,1-3H3,(H,23,28)/b25-24+

InChI Key

TTXGBEVCKFDELR-UHFFFAOYSA-N

Smiles

CCNc1cc(NC(=O)CC)c(cc1OCCOC)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H23ClN6O7/c1-4-19(28)23-14-10-16(22-5-2)18(34-7-6-33-3)11-15(14)24-25-20-13(21)8-12(26(29)30)9-17(20)27(31)32/h8-11,22H,4-7H2,1-3H3,(H,23,28)/b25-24+

Property Name	Value
Molecular Formula	C20H23Cl1N6O7
Molecular Weight	494.13
AlogP	6.03
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	174.08
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H23Cl1N6O7

Molecular Weight

494.13

AlogP

6.03

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

174.08

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	67846-62-2
NORMAN SUSDAT
PubChem	105812
ChemSpider	95362.0

Resources

Reference

CAS NUMBER

67846-62-2

NORMAN SUSDAT

PubChem

105812

ChemSpider

95362.0

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

PROPANAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-(ETHYLAMINO)-4-(2-METHOXYETHOXY)PHENYL]-

Structure

Physicochemical Descriptors

Cross References