EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	71U5JB52KS
EPA CompTox	DTXSID50876136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

71U5JB52KS

EPA CompTox

DTXSID50876136


InChI Key	AUTOLBMXDDTRRT-UHFFFAOYSA-N
Smiles	CC1C(NC(=O)N1)CCCCCC(=O)O
InChI	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)

InChI Key

AUTOLBMXDDTRRT-UHFFFAOYSA-N

Smiles

CC1C(NC(=O)N1)CCCCCC(=O)O

InChI

InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)

Property Name	Value
Molecular Formula	C10H18N2O3
Molecular Weight	214.13
AlogP	1.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	81.92
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H18N2O3

Molecular Weight

214.13

AlogP

1.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

81.92

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	533-48-2
NORMAN SUSDAT
FDA SRS	71U5JB52KS
PubChem	643
ChemSpider	392787.0

Resources

Reference

CAS NUMBER

533-48-2

NORMAN SUSDAT

FDA SRS

71U5JB52KS

PubChem

643

ChemSpider

392787.0

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

DESTHIOBIOTIN

Structure

Physicochemical Descriptors

Cross References