EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R75J2C8KYQ
EPA CompTox	DTXSID40915720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R75J2C8KYQ

EPA CompTox

DTXSID40915720


InChI Key	AHURUFWASMODST-UHFFFAOYSA-N
Smiles	O1C(C)C(C=2C=CC=CC2)C(C)C1C
InChI	InChI=1/C13H18O/c1-9-10(2)14-11(3)13(9)12-7-5-4-6-8-12/h4-11,13H,1-3H3

InChI Key

AHURUFWASMODST-UHFFFAOYSA-N

Smiles

O1C(C)C(C=2C=CC=CC2)C(C)C1C

InChI

InChI=1/C13H18O/c1-9-10(2)14-11(3)13(9)12-7-5-4-6-8-12/h4-11,13H,1-3H3

Property Name	Value
Molecular Formula	C13H18O
Molecular Weight	190.14
AlogP	3.21
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O

Molecular Weight

190.14

AlogP

3.21

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94291-80-2
NORMAN SUSDAT
FDA SRS	R75J2C8KYQ
PubChem	3024285

Resources

Reference

CAS NUMBER

94291-80-2

NORMAN SUSDAT

FDA SRS

R75J2C8KYQ

PubChem

3024285

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...

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Last update: Monday, 3 November 2025

2,3,5-TRIMETHYL-4-PHENYLTETRAHYDROFURAN

Structure

Physicochemical Descriptors

Cross References