EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	58BNE8LC2W
EPA CompTox	DTXSID5064594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

58BNE8LC2W

EPA CompTox

DTXSID5064594


InChI Key	GZRPVYSKBVDCBV-UHFFFAOYSA-N
Smiles	CCCCCC/C(=N/O)/C
InChI	InChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h10H,3-7H2,1-2H3/b9-8+

InChI Key

GZRPVYSKBVDCBV-UHFFFAOYSA-N

Smiles

CCCCCC/C(=N/O)/C

InChI

InChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h10H,3-7H2,1-2H3/b9-8+

Property Name	Value
Molecular Formula	C8H17N1O1
Molecular Weight	143.13
AlogP	2.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	32.59
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H17N1O1

Molecular Weight

143.13

AlogP

2.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

32.59

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	7207-49-0
NORMAN SUSDAT
FDA SRS	58BNE8LC2W
PubChem	81628
ChemSpider	73657.0

Resources

Reference

CAS NUMBER

7207-49-0

NORMAN SUSDAT

FDA SRS

58BNE8LC2W

PubChem

81628

ChemSpider

73657.0

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, 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

2-OCTANONE, OXIME

Structure

Physicochemical Descriptors

Cross References