EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6337429LF
EPA CompTox	DTXSID2020767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6337429LF

EPA CompTox

DTXSID2020767


InChI Key	VHVOLFRBFDOUSH-UHFFFAOYSA-N
Smiles	C/C=C/c1cc2c(OCO2)cc1
InChI	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

InChI Key

VHVOLFRBFDOUSH-UHFFFAOYSA-N

Smiles

C/C=C/c1cc2c(OCO2)cc1

InChI

InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

Property Name	Value
Molecular Formula	C10H10O2
Molecular Weight	162.07
AlogP	2.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H10O2

Molecular Weight

162.07

AlogP

2.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

18.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	120-58-1
NORMAN SUSDAT
FDA SRS	W6337429LF
PubChem	8439
ChemSpider	8131.0

Resources

Reference

CAS NUMBER

120-58-1

NORMAN SUSDAT

FDA SRS

W6337429LF

PubChem

8439

ChemSpider

8131.0

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

ISOSAFROLE

Structure

Physicochemical Descriptors

Cross References