EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UT7JVZ5FZQ
EPA CompTox	DTXSID2049210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UT7JVZ5FZQ

EPA CompTox

DTXSID2049210


InChI Key	MWAFWBDWAWZJGK-UHFFFAOYSA-N
Smiles	O=CC=C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C15H12O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H

InChI Key

MWAFWBDWAWZJGK-UHFFFAOYSA-N

Smiles

O=CC=C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C15H12O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H

Property Name	Value
Molecular Formula	C15H12O1
Molecular Weight	208.09
AlogP	3.32
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H12O1

Molecular Weight

208.09

AlogP

3.32

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1210-39-5
NORMAN SUSDAT
FDA SRS	UT7JVZ5FZQ
PubChem	71027
ChemSpider	64187.0

Resources

Reference

CAS NUMBER

1210-39-5

NORMAN SUSDAT

FDA SRS

UT7JVZ5FZQ

PubChem

71027

ChemSpider

64187.0

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

3,3-DIPHENYLACRYLALDEHYDE

Structure

Physicochemical Descriptors

Cross References