EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	95VTI93VUL
EPA CompTox	DTXSID7057658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

95VTI93VUL

EPA CompTox

DTXSID7057658


InChI Key	DOZRDZLFLOODMB-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(C=O)cc(c1O)C(C)(C)C
InChI	InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

InChI Key

DOZRDZLFLOODMB-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(C=O)cc(c1O)C(C)(C)C

InChI

InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

Property Name	Value
Molecular Formula	C15H22O2
Molecular Weight	234.16
AlogP	3.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H22O2

Molecular Weight

234.16

AlogP

3.8

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1620-98-0
NORMAN SUSDAT
FDA SRS	95VTI93VUL
PubChem	73219
ChemSpider	65974.0

Resources

Reference

CAS NUMBER

1620-98-0

NORMAN SUSDAT

FDA SRS

95VTI93VUL

PubChem

73219

ChemSpider

65974.0

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

3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References