EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SF5M7L4V2R
EPA CompTox	DTXSID80232766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SF5M7L4V2R

EPA CompTox

DTXSID80232766


InChI Key	XRXSBCHCLGSTHW-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(O)c(cc1C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C18H30O/c1-16(2,3)12-10-14(18(7,8)9)15(19)11-13(12)17(4,5)6/h10-11,19H,1-9H3

InChI Key

XRXSBCHCLGSTHW-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(O)c(cc1C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C18H30O/c1-16(2,3)12-10-14(18(7,8)9)15(19)11-13(12)17(4,5)6/h10-11,19H,1-9H3

Property Name	Value
Molecular Formula	C18H30O1
Molecular Weight	262.23
AlogP	5.28
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H30O1

Molecular Weight

262.23

AlogP

5.28

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	83875-92-7
NORMAN SUSDAT
FDA SRS	SF5M7L4V2R
PubChem	3019433
ChemSpider	2286647.0

Resources

Reference

CAS NUMBER

83875-92-7

NORMAN SUSDAT

FDA SRS

SF5M7L4V2R

PubChem

3019433

ChemSpider

2286647.0

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

2,4,5-TRI-TERT-BUTYLPHENOL

Structure

Physicochemical Descriptors

Cross References