EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2ZZI1Z67WR
EPA CompTox	DTXSID8027537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2ZZI1Z67WR

EPA CompTox

DTXSID8027537


InChI Key	UDONPJKEOAWFGI-UHFFFAOYSA-N
Smiles	Cc1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3

InChI Key

UDONPJKEOAWFGI-UHFFFAOYSA-N

Smiles

Cc1cccc(Oc2ccccc2)c1

InChI

InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3

Property Name	Value
Molecular Formula	C13H12O1
Molecular Weight	184.09
AlogP	3.79
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H12O1

Molecular Weight

184.09

AlogP

3.79

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3586-14-9
NORMAN SUSDAT
FDA SRS	2ZZI1Z67WR
PubChem	19165
ChemSpider	18084.0

Resources

Reference

CAS NUMBER

3586-14-9

NORMAN SUSDAT

FDA SRS

2ZZI1Z67WR

PubChem

19165

ChemSpider

18084.0

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-METHYL-3-PHENOXYBENZENE

Structure

Physicochemical Descriptors

Cross References