EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	WPERCSAKEFXBRC-UHFFFAOYSA-N
Smiles	CC(C)(OC(=O)c1cc(ccc1Cl)[N+]([O-])=O)C(=O)OCC=C
InChI	InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3

InChI Key

WPERCSAKEFXBRC-UHFFFAOYSA-N

Smiles

CC(C)(OC(=O)c1cc(ccc1Cl)[N+]([O-])=O)C(=O)OCC=C

InChI

InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3

Property Name	Value
Molecular Formula	C14H14Cl1N1O6
Molecular Weight	327.05
AlogP	2.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	95.74
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H14Cl1N1O6

Molecular Weight

327.05

AlogP

2.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

95.74

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	174489-76-0
NORMAN SUSDAT
PubChem	11782392
ChemSpider	9957073.0

Resources

Reference

CAS NUMBER

174489-76-0

NORMAN SUSDAT

PubChem

11782392

ChemSpider

9957073.0

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

1-(ALLYLOXY)-2-METHYL-1-OXOPROPAN-2-YL 2-CHLORO-5-NITROBENZOATE

Structure

Physicochemical Descriptors

Cross References