EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9R5TN8HUK
EPA CompTox	DTXSID10239768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9R5TN8HUK

EPA CompTox

DTXSID10239768


InChI Key	DNTDBYLWMUNDRX-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc2c(OC(C)(C)C2)c(O)c1
InChI	InChI=1S/C14H20O2/c1-13(2,3)10-6-9-8-14(4,5)16-12(9)11(15)7-10/h6-7,15H,8H2,1-5H3

InChI Key

DNTDBYLWMUNDRX-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc2c(OC(C)(C)C2)c(O)c1

InChI

InChI=1S/C14H20O2/c1-13(2,3)10-6-9-8-14(4,5)16-12(9)11(15)7-10/h6-7,15H,8H2,1-5H3

Property Name	Value
Molecular Formula	C14H20O2
Molecular Weight	220.15
AlogP	3.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	29.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H20O2

Molecular Weight

220.15

AlogP

3.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

29.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93841-38-4
NORMAN SUSDAT
FDA SRS	G9R5TN8HUK
PubChem	3022614
ChemSpider	2289071.0

Resources

Reference

CAS NUMBER

93841-38-4

NORMAN SUSDAT

FDA SRS

G9R5TN8HUK

PubChem

3022614

ChemSpider

2289071.0

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, 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

5-(TERT-BUTYL)-2,3-DIHYDRO-2,2-DIMETHYLBENZOFURAN-7-OL

Structure

Physicochemical Descriptors

Cross References