EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YP2M773HCL
EPA CompTox	DTXSID5052381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YP2M773HCL

EPA CompTox

DTXSID5052381


InChI Key	FNNIBABFMNWSRX-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1OCC=O)C(C)(C)C
InChI	InChI=1S/C13H18O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-7,9H,8H2,1-4H3

InChI Key

FNNIBABFMNWSRX-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1OCC=O)C(C)(C)C

InChI

InChI=1S/C13H18O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-7,9H,8H2,1-4H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	2.87
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

2.87

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	67845-53-8
NORMAN SUSDAT
FDA SRS	YP2M773HCL
PubChem	105767
ChemSpider	95326.0

Resources

Reference

CAS NUMBER

67845-53-8

NORMAN SUSDAT

FDA SRS

YP2M773HCL

PubChem

105767

ChemSpider

95326.0

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...

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Last update: Monday, 3 November 2025

(4-TERT-BUTYL-2-METHYLPHENOXY)ACETALDEHYDE

Structure

Physicochemical Descriptors

Cross References