EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JH38ETY7K7
EPA CompTox	DTXSID8064517

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JH38ETY7K7

EPA CompTox

DTXSID8064517


InChI Key	PUAHZQALAWRSNP-UHFFFAOYSA-N
Smiles	CCOC(CCc1ccccc1)OCC
InChI	InChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

InChI Key

PUAHZQALAWRSNP-UHFFFAOYSA-N

Smiles

CCOC(CCc1ccccc1)OCC

InChI

InChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C13H20O2
Molecular Weight	208.15
AlogP	3.02
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	18.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H20O2

Molecular Weight

208.15

AlogP

3.02

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

18.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6956-37-2
NORMAN SUSDAT
FDA SRS	JH38ETY7K7
PubChem	64820
ChemSpider	58352.0

Resources

Reference

CAS NUMBER

6956-37-2

NORMAN SUSDAT

FDA SRS

JH38ETY7K7

PubChem

64820

ChemSpider

58352.0

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

(3,3-DIETHOXYPROPYL)BENZENE

Structure

Physicochemical Descriptors

Cross References