EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DX2E9E17AV
EPA CompTox	DTXSID701019899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DX2E9E17AV

EPA CompTox

DTXSID701019899


InChI Key	PHMBVCPLDPDESM-FKSUSPILSA-N
Smiles	CN1C2CCC1[C@H]([C@@H](O)C2)C(O)=O
InChI	InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

InChI Key

PHMBVCPLDPDESM-FKSUSPILSA-N

Smiles

CN1C2CCC1[C@H]([C@@H](O)C2)C(O)=O

InChI

InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

Property Name	Value
Molecular Formula	C9H15N1O3
Molecular Weight	185.11
AlogP	-0.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	60.77
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H15N1O3

Molecular Weight

185.11

AlogP

-0.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

60.77

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	481-37-8
NORMAN SUSDAT
FDA SRS	DX2E9E17AV
PubChem	443003
ChemSpider	391305.0

Resources

Reference

CAS NUMBER

481-37-8

NORMAN SUSDAT

FDA SRS

DX2E9E17AV

PubChem

443003

ChemSpider

391305.0

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

ECGONINE

Structure

Physicochemical Descriptors

Cross References