EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	03077MV85B
EPA CompTox	DTXSID8025967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

03077MV85B

EPA CompTox

DTXSID8025967


InChI Key	GQCZPFJGIXHZMB-UHFFFAOYSA-N
Smiles	CC(O)COC(C)(C)C
InChI	InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3

InChI Key

GQCZPFJGIXHZMB-UHFFFAOYSA-N

Smiles

CC(O)COC(C)(C)C

InChI

InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3

Property Name	Value
Molecular Formula	C7H16O2
Molecular Weight	132.12
AlogP	1.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H16O2

Molecular Weight

132.12

AlogP

1.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	57018-52-7
NORMAN SUSDAT
FDA SRS	03077MV85B
PubChem	92629
ChemSpider	83620.0

Resources

Reference

CAS NUMBER

57018-52-7

NORMAN SUSDAT

FDA SRS

03077MV85B

PubChem

92629

ChemSpider

83620.0

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-TERT-BUTOXY-2-PROPANOL

Structure

Physicochemical Descriptors

Cross References