EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80969747

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80969747


InChI Key	HFLGCPOPFWAWDG-UHFFFAOYSA-N
Smiles	O=C(OC)C1=C(NC(=C(C(=O)OCCCl)C1C=2C=CC=C(C2)[N+](=O)[O-])C)C
InChI	InChI=1/C18H19ClN2O6/c1-10-14(17(22)26-3)16(12-5-4-6-13(9-12)21(24)25)15(11(2)20-10)18(23)27-8-7-19/h4-6,9,16,20H,7-8H2,1-3H3

InChI Key

HFLGCPOPFWAWDG-UHFFFAOYSA-N

Smiles

O=C(OC)C1=C(NC(=C(C(=O)OCCCl)C1C=2C=CC=C(C2)[N+](=O)[O-])C)C

InChI

InChI=1/C18H19ClN2O6/c1-10-14(17(22)26-3)16(12-5-4-6-13(9-12)21(24)25)15(11(2)20-10)18(23)27-8-7-19/h4-6,9,16,20H,7-8H2,1-3H3

Property Name	Value
Molecular Formula	C18H20ClN2O6
Molecular Weight	394.09
AlogP	2.78
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	107.77
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H20ClN2O6

Molecular Weight

394.09

AlogP

2.78

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

107.77

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	54527-89-8
NORMAN SUSDAT
PubChem	3016888

Resources

Reference

CAS NUMBER

54527-89-8

NORMAN SUSDAT

PubChem

3016888

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

2-CHLOROETHYL METHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References