EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50958981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50958981


InChI Key	XCJWKDZITVFRQJ-UHFFFAOYSA-N
Smiles	OC1=CC=C2C(=C1)CCC2O
InChI	InChI=1/C9H10O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,9-11H,1,4H2

InChI Key

XCJWKDZITVFRQJ-UHFFFAOYSA-N

Smiles

OC1=CC=C2C(=C1)CCC2O

InChI

InChI=1/C9H10O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,9-11H,1,4H2

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.07
AlogP	1.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10O2

Molecular Weight

150.07

AlogP

1.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	38005-82-2
NORMAN SUSDAT
PubChem	3015955

Resources

Reference

CAS NUMBER

38005-82-2

NORMAN SUSDAT

PubChem

3015955

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

INDAN-1,5-DIOL

Structure

Physicochemical Descriptors

Cross References