EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RB5L5S4WMB
EPA CompTox	DTXSID00189420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RB5L5S4WMB

EPA CompTox

DTXSID00189420


InChI Key	JCALRHVFTLBTOZ-UHFFFAOYSA-N
Smiles	CCCCOCC(C)(C)O
InChI	InChI=1S/C8H18O2/c1-4-5-6-10-7-8(2,3)9/h9H,4-7H2,1-3H3

InChI Key

JCALRHVFTLBTOZ-UHFFFAOYSA-N

Smiles

CCCCOCC(C)(C)O

InChI

InChI=1S/C8H18O2/c1-4-5-6-10-7-8(2,3)9/h9H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C8H18O2
Molecular Weight	146.13
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	29.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H18O2

Molecular Weight

146.13

AlogP

1.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

29.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3587-69-7
NORMAN SUSDAT
FDA SRS	RB5L5S4WMB
PubChem	77138
ChemSpider	69575.0

Resources

Reference

CAS NUMBER

3587-69-7

NORMAN SUSDAT

FDA SRS

RB5L5S4WMB

PubChem

77138

ChemSpider

69575.0

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

1-BUTOXY-2-METHYLPROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References