EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VSR4V5G6CG
EPA CompTox	DTXSID60240480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VSR4V5G6CG

EPA CompTox

DTXSID60240480


InChI Key	DGWXMMOJNMGHRO-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C(=O)OCC)C(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C14H14ClNO7/c1-3-22-13(18)11(14(19)23-4-2)12(17)9-7-8(16(20)21)5-6-10(9)15/h5-7,11H,3-4H2,1-2H3

InChI Key

DGWXMMOJNMGHRO-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C(=O)OCC)C(=O)c1c(Cl)ccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C14H14ClNO7/c1-3-22-13(18)11(14(19)23-4-2)12(17)9-7-8(16(20)21)5-6-10(9)15/h5-7,11H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C14H14Cl1N1O7
Molecular Weight	343.05
AlogP	2.17
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	112.81
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H14Cl1N1O7

Molecular Weight

343.05

AlogP

2.17

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

112.81

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	94088-68-3
NORMAN SUSDAT
FDA SRS	VSR4V5G6CG
PubChem	3023496
ChemSpider	2289685.0

Resources

Reference

CAS NUMBER

94088-68-3

NORMAN SUSDAT

FDA SRS

VSR4V5G6CG

PubChem

3023496

ChemSpider

2289685.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIETHYL (2-CHLORO-5-NITROBENZOYL)MALONATE

Structure

Physicochemical Descriptors

Cross References