EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25HLF91DGR
EPA CompTox	DTXSID2037261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25HLF91DGR

EPA CompTox

DTXSID2037261


InChI Key	CPTJXGLQLVPIGP-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1)C=CC(C)(C)O2
InChI	InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

InChI Key

CPTJXGLQLVPIGP-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1)C=CC(C)(C)O2

InChI

InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.1
AlogP	2.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H14O2

Molecular Weight

190.1

AlogP

2.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	17598-02-6
NORMAN SUSDAT
FDA SRS	25HLF91DGR
PubChem	28619
ChemSpider	26617.0

Resources

Reference

CAS NUMBER

17598-02-6

NORMAN SUSDAT

FDA SRS

25HLF91DGR

PubChem

28619

ChemSpider

26617.0

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

PRECOCENE I

Structure

Physicochemical Descriptors

Cross References