EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q0I3184XM7
EPA CompTox	DTXSID601026043

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q0I3184XM7

EPA CompTox

DTXSID601026043


InChI Key	JDVVGAQPNNXQDW-TVNFTVLESA-N
Smiles	O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChI	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

InChI Key

JDVVGAQPNNXQDW-TVNFTVLESA-N

Smiles

O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

InChI

InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

Property Name	Value
Molecular Formula	C8H15NO4
Molecular Weight	189.1
AlogP	-2.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Polar Surface Area	84.16
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H15NO4

Molecular Weight

189.1

AlogP

-2.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Polar Surface Area

84.16

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	79831-76-8
NORMAN SUSDAT
FDA SRS	Q0I3184XM7
PubChem	54445

Resources

Reference

CAS NUMBER

79831-76-8

NORMAN SUSDAT

FDA SRS

Q0I3184XM7

PubChem

54445

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

CASTANOSPERMINE

Structure

Physicochemical Descriptors

Cross References