EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90947854

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90947854


InChI Key	KMNONFBDPKFXOA-UHFFFAOYSA-N
Smiles	OC(=N)C=C.C=CC1=CC=CC=C1
InChI	InChI=1S/C8H8.C3H5NO/c1-2-8-6-4-3-5-7-8;1-2-3(4)5/h2-7H,1H2;2H,1H2,(H2,4,5)

InChI Key

KMNONFBDPKFXOA-UHFFFAOYSA-N

Smiles

OC(=N)C=C.C=CC1=CC=CC=C1

InChI

InChI=1S/C8H8.C3H5NO/c1-2-8-6-4-3-5-7-8;1-2-3(4)5/h2-7H,1H2;2H,1H2,(H2,4,5)

Property Name	Value
Molecular Formula	C11H13NO
Molecular Weight	175.1
AlogP	3.04
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.08
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H13NO

Molecular Weight

175.1

AlogP

3.04

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.08

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	24981-13-3
NORMAN SUSDAT
PubChem	168235

Resources

Reference

CAS NUMBER

24981-13-3

NORMAN SUSDAT

PubChem

168235

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

2-PROPENAMIDE, POLYMER WITH ETHENYLBENZENE

Structure

Physicochemical Descriptors

Cross References