EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J2N3M26F7R
EPA CompTox	DTXSID601005881

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J2N3M26F7R

EPA CompTox

DTXSID601005881


InChI Key	IHEGBLXFHBDDSW-UHFFFAOYSA-N
Smiles	OCC1(OC=C(CC)CC1)CC
InChI	InChI=1/C10H18O2/c1-3-9-5-6-10(4-2,8-11)12-7-9/h7,11H,3-6,8H2,1-2H3

InChI Key

IHEGBLXFHBDDSW-UHFFFAOYSA-N

Smiles

OCC1(OC=C(CC)CC1)CC

InChI

InChI=1/C10H18O2/c1-3-9-5-6-10(4-2,8-11)12-7-9/h7,11H,3-6,8H2,1-2H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	85392-28-5
NORMAN SUSDAT
FDA SRS	J2N3M26F7R
PubChem	3020668

Resources

Reference

CAS NUMBER

85392-28-5

NORMAN SUSDAT

FDA SRS

J2N3M26F7R

PubChem

3020668

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

2,5-DIETHYL-3,4-DIHYDRO-2H-PYRAN-2-METHANOL

Structure

Physicochemical Descriptors

Cross References