EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240255

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240255


InChI Key	RZLXGTKIGFFSMN-RYUDHWBXSA-N
Smiles	CC1=C(C)CC2CC(C)(C)OCC2C1
InChI	InChI=1S/C13H22O/c1-9-5-11-7-13(3,4)14-8-12(11)6-10(9)2/h11-12H,5-8H2,1-4H3/t11-,12+/m1/s1

InChI Key

RZLXGTKIGFFSMN-RYUDHWBXSA-N

Smiles

CC1=C(C)CC2CC(C)(C)OCC2C1

InChI

InChI=1S/C13H22O/c1-9-5-11-7-13(3,4)14-8-12(11)6-10(9)2/h11-12H,5-8H2,1-4H3/t11-,12+/m1/s1

Property Name	Value
Molecular Formula	C13H22O1
Molecular Weight	194.17
AlogP	3.55
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H22O1

Molecular Weight

194.17

AlogP

3.55

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94022-01-2
NORMAN SUSDAT
PubChem	44149867
ChemSpider	21166484.0

Resources

Reference

CAS NUMBER

94022-01-2

NORMAN SUSDAT

PubChem

44149867

ChemSpider

21166484.0

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

TRANS-3,4,4A,5,8,8A-HEXAHYDRO-3,3,6,7-TETRAMETHYL-1H-2-BENZOPYRAN

Structure

Physicochemical Descriptors

Cross References