EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R28U7T7UPL
EPA CompTox	DTXSID00227811

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R28U7T7UPL

EPA CompTox

DTXSID00227811


InChI Key	RHPCYZLXNNRRMB-UHFFFAOYSA-N
Smiles	OC(=O)C1(CCCC1)c1ccccc1
InChI	InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)

InChI Key

RHPCYZLXNNRRMB-UHFFFAOYSA-N

Smiles

OC(=O)C1(CCCC1)c1ccccc1

InChI

InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.1
AlogP	2.58
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H14O2

Molecular Weight

190.1

AlogP

2.58

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	77-55-4
NORMAN SUSDAT
FDA SRS	R28U7T7UPL
PubChem	66167
ChemSpider	59554.0

Resources

Reference

CAS NUMBER

77-55-4

NORMAN SUSDAT

FDA SRS

R28U7T7UPL

PubChem

66167

ChemSpider

59554.0

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

1-PHENYLCYCLOPENTANECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References