EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240616


InChI Key	AFSYRVDDZGJTIL-OCAPTIKFSA-N
Smiles	CC(O)CCOCCC(C)O
InChI	InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1

InChI Key

AFSYRVDDZGJTIL-OCAPTIKFSA-N

Smiles

CC(O)CCOCCC(C)O

InChI

InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1

Property Name	Value
Molecular Formula	C8H18O3
Molecular Weight	162.13
AlogP	0.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	49.69
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H18O3

Molecular Weight

162.13

AlogP

0.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

49.69

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	94109-56-5
NORMAN SUSDAT
PubChem	56841191
ChemSpider	34989674.0

Resources

Reference

CAS NUMBER

94109-56-5

NORMAN SUSDAT

PubChem

56841191

ChemSpider

34989674.0

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

(R,S)-(1)-4,4'-OXYDIBUTAN-2-OL

Structure

Physicochemical Descriptors

Cross References

(R*,S*)-(1)-4,4'-OXYDIBUTAN-2-OL

Structure

Physicochemical Descriptors

Cross References

(R,S)-(1)-4,4'-OXYDIBUTAN-2-OL