EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	89G7G95Z1Y
EPA CompTox	DTXSID7075347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

89G7G95Z1Y

EPA CompTox

DTXSID7075347


InChI Key	PFURGBBHAOXLIO-PHDIDXHHSA-N
Smiles	O[C@@H]1CCCC[C@H]1O
InChI	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

InChI Key

PFURGBBHAOXLIO-PHDIDXHHSA-N

Smiles

O[C@@H]1CCCC[C@H]1O

InChI

InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1

Property Name	Value
Molecular Formula	C6H12O2
Molecular Weight	116.08
AlogP	0.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H12O2

Molecular Weight

116.08

AlogP

0.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1460-57-7
NORMAN SUSDAT
FDA SRS	89G7G95Z1Y
PubChem	92886
ChemSpider	83850.0

Resources

Reference

CAS NUMBER

1460-57-7

NORMAN SUSDAT

FDA SRS

89G7G95Z1Y

PubChem

92886

ChemSpider

83850.0

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

TRANS-1,2-CYCLOHEXANEDIOL

Structure

Physicochemical Descriptors

Cross References