EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Indoor Environment Substances ; Natural Toxins
Molecule Category	Free-form
UNII	75GK9XIA8I
EPA CompTox	DTXSID8047426

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Indoor Environment Substances ; Natural Toxins

Molecule Category

Free-form

UNII

75GK9XIA8I

EPA CompTox

DTXSID8047426


InChI Key	ULDHMXUKGWMISQ-UHFFFAOYSA-N
Smiles	CC(=C)C1CC=C(C)C(=O)C1
InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

InChI Key

ULDHMXUKGWMISQ-UHFFFAOYSA-N

Smiles

CC(=C)C1CC=C(C)C(=O)C1

InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

Property Name	Value
Molecular Formula	C10H14O1
Molecular Weight	150.1
AlogP	2.49
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H14O1

Molecular Weight

150.1

AlogP

2.49

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	99-49-0
NORMAN SUSDAT
FDA SRS	75GK9XIA8I
PubChem	7439
ChemSpider	21106424.0

Resources

Reference

CAS NUMBER

99-49-0

NORMAN SUSDAT

FDA SRS

75GK9XIA8I

PubChem

7439

ChemSpider

21106424.0

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

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Structure

Physicochemical Descriptors

Cross References