EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70522244

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70522244


InChI Key	YZHGHGHCDSLOBP-UHFFFAOYSA-N
Smiles	OCC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
InChI	InChI=1S/C14H12O2/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9,15H,10H2

InChI Key

YZHGHGHCDSLOBP-UHFFFAOYSA-N

Smiles

OCC1=CC=C(C=C1)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H12O2/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9,15H,10H2

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	2.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

2.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	81449-01-6
NORMAN SUSDAT
PubChem	13149642

Resources

Reference

CAS NUMBER

81449-01-6

NORMAN SUSDAT

PubChem

13149642

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

4-(HYDROXYMETHYL)BENZOPHENONE

Structure

Physicochemical Descriptors

Cross References