EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PKS69DU4ZQ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PKS69DU4ZQ


InChI Key	CDSMSBUVCWHORP-UHFFFAOYSA-N
Smiles	CC(=C)C1CCC(=CC1)C(=O)O
InChI	InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)

InChI Key

CDSMSBUVCWHORP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.1
AlogP	2.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.1

AlogP

2.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7694-45-3
NORMAN SUSDAT
FDA SRS	PKS69DU4ZQ
PubChem	1256
ChemSpider	1218.0

Resources

Reference

CAS NUMBER

7694-45-3

NORMAN SUSDAT

FDA SRS

PKS69DU4ZQ

PubChem

1256

ChemSpider

1218.0

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

PERILLIC ACID

Structure

Physicochemical Descriptors

Cross References