EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40993063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40993063


InChI Key	ASALLPQQHGTWEF-UHFFFAOYSA-N
Smiles	O=C(OCC#C)C(OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1)C
InChI	InChI=1/C17H13Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3

InChI Key

ASALLPQQHGTWEF-UHFFFAOYSA-N

Smiles

O=C(OCC#C)C(OC1=CC=C(OC2=NC=C(Cl)C=C2Cl)C=C1)C

InChI

InChI=1/C17H13Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3

Property Name	Value
Molecular Formula	C17H13Cl2NO4
Molecular Weight	365.02
AlogP	4.12
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	57.65
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H13Cl2NO4

Molecular Weight

365.02

AlogP

4.12

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

57.65

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	72280-52-5
NORMAN SUSDAT
PubChem	91712

Resources

Reference

CAS NUMBER

72280-52-5

NORMAN SUSDAT

PubChem

91712

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

PROP-2-YNYL 2-[4-[(3,5-DICHLORO-2-PYRIDYL)OXY]PHENOXY]PROPIONATE

Structure

Physicochemical Descriptors

Cross References