EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals
Molecule Category	Free-form
UNII	PQ5T58P9K8
EPA CompTox	DTXSID5066247

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals

Molecule Category

Free-form

UNII

PQ5T58P9K8

EPA CompTox

DTXSID5066247


InChI Key	ZSPDNAYHQYQUPC-UHFFFAOYSA-N
Smiles	Cc1cc(O)c(C)cc1C(C)(C)C
InChI	InChI=1S/C12H18O/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7,13H,1-5H3

InChI Key

ZSPDNAYHQYQUPC-UHFFFAOYSA-N

Smiles

Cc1cc(O)c(C)cc1C(C)(C)C

InChI

InChI=1S/C12H18O/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7,13H,1-5H3

Property Name	Value
Molecular Formula	C12H18O1
Molecular Weight	178.14
AlogP	3.31
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H18O1

Molecular Weight

178.14

AlogP

3.31

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	17696-37-6
NORMAN SUSDAT
FDA SRS	PQ5T58P9K8
PubChem	87249
ChemSpider	78706.0

Resources

Reference

CAS NUMBER

17696-37-6

NORMAN SUSDAT

FDA SRS

PQ5T58P9K8

PubChem

87249

ChemSpider

78706.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 4-(1,1-DIMETHYLETHYL)-2,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References