EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PFS2NH752G
EPA CompTox	DTXSID50204793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PFS2NH752G

EPA CompTox

DTXSID50204793


InChI Key	SKMUIZHHMAPKIV-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChI	InChI=1S/C19H22O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3

InChI Key

SKMUIZHHMAPKIV-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(C(=O)c2c(C)cc(C)cc2C)c(C)c1

InChI

InChI=1S/C19H22O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3

Property Name	Value
Molecular Formula	C19H22O1
Molecular Weight	266.17
AlogP	4.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H22O1

Molecular Weight

266.17

AlogP

4.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5623-45-0
NORMAN SUSDAT
FDA SRS	PFS2NH752G
PubChem	79722
ChemSpider	72021.0

Resources

Reference

CAS NUMBER

5623-45-0

NORMAN SUSDAT

FDA SRS

PFS2NH752G

PubChem

79722

ChemSpider

72021.0

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

2,2',4,4',6,6'-HEXAMETHYLBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References