EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80947909

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80947909


InChI Key	FOORLMPKLAVLTO-UHFFFAOYSA-N
Smiles	OC(=NCN(CCCl)CCCl)C1=CC(=CC=C1)N(=O)=O
InChI	InChI=1S/C12H15Cl2N3O3/c13-4-6-16(7-5-14)9-15-12(18)10-2-1-3-11(8-10)17(19)20/h1-3,8H,4-7,9H2,(H,15,18)

InChI Key

FOORLMPKLAVLTO-UHFFFAOYSA-N

Smiles

OC(=NCN(CCCl)CCCl)C1=CC(=CC=C1)N(=O)=O

InChI

InChI=1S/C12H15Cl2N3O3/c13-4-6-16(7-5-14)9-15-12(18)10-2-1-3-11(8-10)17(19)20/h1-3,8H,4-7,9H2,(H,15,18)

Property Name	Value
Molecular Formula	C12H15Cl2N3O3
Molecular Weight	319.05
AlogP	2.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	78.97
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H15Cl2N3O3

Molecular Weight

319.05

AlogP

2.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

78.97

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	25053-12-7
NORMAN SUSDAT
PubChem	218318

Resources

Reference

CAS NUMBER

25053-12-7

NORMAN SUSDAT

PubChem

218318

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...

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

Last update: Monday, 3 November 2025

2-PROPENOIC ACID, ETHYL ESTER, POLYMER WITH2-PROPENENITRILE

Structure

Physicochemical Descriptors

Cross References