EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Q35X5W89M
EPA CompTox	DTXSID20863558

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Q35X5W89M

EPA CompTox

DTXSID20863558


InChI Key	KYOSLSFHZKIUEM-UHFFFAOYSA-N
Smiles	O1C(=CC=C2C1(C)CCCC2(C)C)C
InChI	InChI=1/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3

InChI Key

KYOSLSFHZKIUEM-UHFFFAOYSA-N

Smiles

O1C(=CC=C2C1(C)CCCC2(C)C)C

InChI

InChI=1/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3

Property Name	Value
Molecular Formula	C13H20O
Molecular Weight	192.15
AlogP	3.82
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H20O

Molecular Weight

192.15

AlogP

3.82

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5552-30-7
NORMAN SUSDAT
FDA SRS	9Q35X5W89M
PubChem	110664

Resources

Reference

CAS NUMBER

5552-30-7

NORMAN SUSDAT

FDA SRS

9Q35X5W89M

PubChem

110664

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6,7,8,8A-TETRAHYDRO-2,5,5,8A-TETRAMETHYL-5H-1-BENZOPYRAN

Structure

Physicochemical Descriptors

Cross References