EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10204734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10204734


InChI Key	UYHCLPYFSWPVDZ-UHFFFAOYSA-N
Smiles	CC(C)(C)c1c(O)ccc(c1)C(C)(C)c1ccccc1
InChI	InChI=1S/C19H24O/c1-18(2,3)16-13-15(11-12-17(16)20)19(4,5)14-9-7-6-8-10-14/h6-13,20H,1-5H3

InChI Key

UYHCLPYFSWPVDZ-UHFFFAOYSA-N

Smiles

CC(C)(C)c1c(O)ccc(c1)C(C)(C)c1ccccc1

InChI

InChI=1S/C19H24O/c1-18(2,3)16-13-15(11-12-17(16)20)19(4,5)14-9-7-6-8-10-14/h6-13,20H,1-5H3

Property Name	Value
Molecular Formula	C19H24O1
Molecular Weight	268.18
AlogP	5.02
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H24O1

Molecular Weight

268.18

AlogP

5.02

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	56187-92-9
NORMAN SUSDAT
PubChem	92053
ChemSpider	83116.0

Resources

Reference

CAS NUMBER

56187-92-9

NORMAN SUSDAT

PubChem

92053

ChemSpider

83116.0

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

2-(1,1-DIMETHYLETHYL)-4-(1-METHYL-1-PHENYLETHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References