EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4HZ2Y7K8GZ
EPA CompTox	DTXSID60188116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4HZ2Y7K8GZ

EPA CompTox

DTXSID60188116


InChI Key	BCWCEHMHCDCJAD-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)C(=O)c1ccc(C)cc1
InChI	InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3

InChI Key

BCWCEHMHCDCJAD-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)C(=O)c1ccc(C)cc1

InChI

InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14O2
Molecular Weight	238.1
AlogP	3.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	34.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H14O2

Molecular Weight

238.1

AlogP

3.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3457-48-5
NORMAN SUSDAT
FDA SRS	4HZ2Y7K8GZ
PubChem	76996
ChemSpider	69442.0

Resources

Reference

CAS NUMBER

3457-48-5

NORMAN SUSDAT

FDA SRS

4HZ2Y7K8GZ

PubChem

76996

ChemSpider

69442.0

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

4,4'-DIMETHYLBENZIL

Structure

Physicochemical Descriptors

Cross References