EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	RSB34337V9
EPA CompTox	DTXSID0021254

Keyword(s):

Food Contact Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

RSB34337V9

EPA CompTox

DTXSID0021254


InChI Key	ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Smiles	C=CCC1=CC2=C(C=C1)OCO2
InChI	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChI Key

ZMQAAUBTXCXRIC-UHFFFAOYSA-N

Smiles

C=CCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

Property Name	Value
Molecular Formula	C10H10O2
Molecular Weight	162.07
AlogP	2.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H10O2

Molecular Weight

162.07

AlogP

2.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94-59-7
NORMAN SUSDAT
FDA SRS	RSB34337V9
PubChem	5144
ChemSpider	230135.0

Resources

Reference

CAS NUMBER

94-59-7

NORMAN SUSDAT

FDA SRS

RSB34337V9

PubChem

5144

ChemSpider

230135.0

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

SAFROLE

Structure

Physicochemical Descriptors

Cross References