EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C4LZ2LH6BL
EPA CompTox	DTXSID90150629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C4LZ2LH6BL

EPA CompTox

DTXSID90150629


InChI Key	UYSQHMXRROFKRN-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(cc1)C(=O)c1ccccc1
InChI	InChI=1S/C15H14O/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3

InChI Key

UYSQHMXRROFKRN-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(cc1)C(=O)c1ccccc1

InChI

InChI=1S/C15H14O/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C15H14O1
Molecular Weight	210.1
AlogP	3.53
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H14O1

Molecular Weight

210.1

AlogP

3.53

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1140-14-3
NORMAN SUSDAT
FDA SRS	C4LZ2LH6BL
PubChem	70831
ChemSpider	63995.0

Resources

Reference

CAS NUMBER

1140-14-3

NORMAN SUSDAT

FDA SRS

C4LZ2LH6BL

PubChem

70831

ChemSpider

63995.0

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-DIMETHYLBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References