EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66VFQ3TS88
EPA CompTox	DTXSID3041324

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66VFQ3TS88

EPA CompTox

DTXSID3041324


InChI Key	CNFFSKAZCVPTPA-UHFFFAOYSA-N
Smiles	CC1(C)Oc2c(O)cccc2C1O
InChI	InChI=1S/C10H12O3/c1-10(2)9(12)6-4-3-5-7(11)8(6)13-10/h3-5,9,11-12H,1-2H3

InChI Key

CNFFSKAZCVPTPA-UHFFFAOYSA-N

Smiles

CC1(C)Oc2c(O)cccc2C1O

InChI

InChI=1S/C10H12O3/c1-10(2)9(12)6-4-3-5-7(11)8(6)13-10/h3-5,9,11-12H,1-2H3

Property Name	Value
Molecular Formula	C10H12O3
Molecular Weight	180.08
AlogP	1.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	49.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12O3

Molecular Weight

180.08

AlogP

1.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

49.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	17781-15-6
NORMAN SUSDAT
FDA SRS	66VFQ3TS88

Resources

Reference

CAS NUMBER

17781-15-6

NORMAN SUSDAT

FDA SRS

66VFQ3TS88

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-DIHYDRO-2,2-DIMETHYL-3,7-BENZOFURANDIOL

Structure

Physicochemical Descriptors

Cross References