EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70891568

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70891568


InChI Key	AXXAWJZEEQXNHQ-AATRIKPKSA-N
Smiles	OC(=O)C=CC(=O)N1CCN(CC1)c1ccccc1Cl
InChI	InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+

InChI Key

AXXAWJZEEQXNHQ-AATRIKPKSA-N

Smiles

OC(=O)C=CC(=O)N1CCN(CC1)c1ccccc1Cl

InChI

InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+

Property Name	Value
Molecular Formula	C14H15Cl1N2O3
Molecular Weight	294.08
AlogP	1.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	60.85
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H15Cl1N2O3

Molecular Weight

294.08

AlogP

1.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

60.85

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1881218-40-1
NORMAN SUSDAT
PubChem	17279890
ChemSpider	23371805.0

Resources

Reference

CAS NUMBER

1881218-40-1

NORMAN SUSDAT

PubChem

17279890

ChemSpider

23371805.0

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

(2E)-4-[4-(2-CHLOROPHENYL)PIPERAZIN-1-YL]-4-OXOBUT-2-ENOIC ACID

Structure

Physicochemical Descriptors

Cross References