EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B6P2BM4SST
EPA CompTox	DTXSID00885132

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B6P2BM4SST

EPA CompTox

DTXSID00885132


InChI Key	AFEOKIGLYCQHAZ-UHFFFAOYSA-N
Smiles	OCC1=COC(=C1)CC=2C=CC=CC2
InChI	InChI=1/C12H12O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8H2

InChI Key

AFEOKIGLYCQHAZ-UHFFFAOYSA-N

Smiles

OCC1=COC(=C1)CC=2C=CC=CC2

InChI

InChI=1/C12H12O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8H2

Property Name	Value
Molecular Formula	C12H12O2
Molecular Weight	188.08
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	33.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12O2

Molecular Weight

188.08

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

33.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	20416-09-5
NORMAN SUSDAT
FDA SRS	B6P2BM4SST
PubChem	12364396

Resources

Reference

CAS NUMBER

20416-09-5

NORMAN SUSDAT

FDA SRS

B6P2BM4SST

PubChem

12364396

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

5-BENZYL-3-FURYLMETHANOL

Structure

Physicochemical Descriptors

Cross References