EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78AWK1V4GL
EPA CompTox	DTXSID4058651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78AWK1V4GL

EPA CompTox

DTXSID4058651


InChI Key	RUVINXPYWBROJD-ARJAWSKDSA-N
Smiles	COC1=CC=C(C=C/C)C=C1;COc1ccc(C=C/C)cc1
InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-

InChI Key

RUVINXPYWBROJD-ARJAWSKDSA-N

Smiles

COC1=CC=C(C=C/C)C=C1;COc1ccc(C=C/C)cc1

InChI

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-

Property Name	Value
Molecular Formula	C10H12O1
Molecular Weight	148.09
AlogP	2.73
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H12O1

Molecular Weight

148.09

AlogP

2.73

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	25679-28-1
NORMAN SUSDAT
FDA SRS	78AWK1V4GL

Resources

Reference

CAS NUMBER

25679-28-1

NORMAN SUSDAT

FDA SRS

78AWK1V4GL

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

(Z)-ANETHOLE

Structure

Physicochemical Descriptors

Cross References