EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	6EQL0XA86G
EPA CompTox	DTXSID6051855

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

6EQL0XA86G

EPA CompTox

DTXSID6051855


InChI Key	RUMOYJJNUMEFDD-UHFFFAOYSA-N
Smiles	CC(=C)C1CCC(=CC1)C=O
InChI	InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3

InChI Key

RUMOYJJNUMEFDD-UHFFFAOYSA-N

Smiles

CC(=C)C1CCC(=CC1)C=O

InChI

InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3

Property Name	Value
Molecular Formula	C10H14O1
Molecular Weight	150.1
AlogP	2.49
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H14O1

Molecular Weight

150.1

AlogP

2.49

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2111-75-3
NORMAN SUSDAT
FDA SRS	6EQL0XA86G
PubChem	16441
ChemSpider	15589.0

Resources

Reference

CAS NUMBER

2111-75-3

NORMAN SUSDAT

FDA SRS

6EQL0XA86G

PubChem

16441

ChemSpider

15589.0

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...

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

Last update: Monday, 3 November 2025

PERILLALDEHYDE

Structure

Physicochemical Descriptors

Cross References