EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	B03X40BMT5
EPA CompTox	DTXSID1031626

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

B03X40BMT5

EPA CompTox

DTXSID1031626


InChI Key	BWHOZHOGCMHOBV-BQYQJAHWSA-N
Smiles	CC(=O)C=Cc1ccccc1
InChI	InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

InChI Key

BWHOZHOGCMHOBV-BQYQJAHWSA-N

Smiles

CC(=O)C=Cc1ccccc1

InChI

InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

Property Name	Value
Molecular Formula	C10H10O1
Molecular Weight	146.07
AlogP	2.29
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H10O1

Molecular Weight

146.07

AlogP

2.29

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1896-62-4
NORMAN SUSDAT
FDA SRS	B03X40BMT5
PubChem	637759
ChemSpider	21106584.0

Resources

Reference

CAS NUMBER

1896-62-4

NORMAN SUSDAT

FDA SRS

B03X40BMT5

PubChem

637759

ChemSpider

21106584.0

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

METHYL TRANS-STYRYL KETONE

Structure

Physicochemical Descriptors

Cross References