EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RO22G228Y9
EPA CompTox	DTXSID70226876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RO22G228Y9

EPA CompTox

DTXSID70226876


InChI Key	KXLQULHLCDGRKG-UHFFFAOYSA-N
Smiles	CC(C)c1cc(c(O)cc1)C(C)(C)C
InChI	InChI=1S/C13H20O/c1-9(2)10-6-7-12(14)11(8-10)13(3,4)5/h6-9,14H,1-5H3

InChI Key

KXLQULHLCDGRKG-UHFFFAOYSA-N

Smiles

CC(C)c1cc(c(O)cc1)C(C)(C)C

InChI

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

Property Name	Value
Molecular Formula	C13H20O1
Molecular Weight	192.15
AlogP	3.81
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H20O1

Molecular Weight

192.15

AlogP

3.81

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	7597-97-9
NORMAN SUSDAT
FDA SRS	RO22G228Y9
PubChem	24240
ChemSpider	22662.0

Resources

Reference

CAS NUMBER

7597-97-9

NORMAN SUSDAT

FDA SRS

RO22G228Y9

PubChem

24240

ChemSpider

22662.0

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

PHENOL, 2-TERT-BUTYL-4-ISOPROPYL-

Structure

Physicochemical Descriptors

Cross References