EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WYX5U2V2AZ
EPA CompTox	DTXSID8063460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WYX5U2V2AZ

EPA CompTox

DTXSID8063460


InChI Key	PELGNAVQBDNQGI-UHFFFAOYSA-N
Smiles	CCCCCC1(C)Oc2c(O1)cccc2
InChI	InChI=1S/C13H18O2/c1-3-4-7-10-13(2)14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,3-4,7,10H2,1-2H3

InChI Key

PELGNAVQBDNQGI-UHFFFAOYSA-N

Smiles

CCCCCC1(C)Oc2c(O1)cccc2

InChI

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

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	3.75
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

3.75

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4436-30-0
NORMAN SUSDAT
FDA SRS	WYX5U2V2AZ
PubChem	78173
ChemSpider	70549.0

Resources

Reference

CAS NUMBER

4436-30-0

NORMAN SUSDAT

FDA SRS

WYX5U2V2AZ

PubChem

78173

ChemSpider

70549.0

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

1,3-BENZODIOXOLE, 2-METHYL-2-PENTYL-

Structure

Physicochemical Descriptors

Cross References