EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q0XV76B96L
EPA CompTox	DTXSID2046410

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q0XV76B96L

EPA CompTox

DTXSID2046410


InChI Key	BAPRUDZDYCKSOQ-RITPCOANSA-N
Smiles	CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChI	InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1

InChI Key

BAPRUDZDYCKSOQ-RITPCOANSA-N

Smiles

CC(=O)N1C[C@H](O)C[C@H]1C(=O)O

InChI

InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1

Property Name	Value
Molecular Formula	C7H11NO4
Molecular Weight	173.07
AlogP	-0.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	77.84
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H11NO4

Molecular Weight

173.07

AlogP

-0.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

77.84

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	33996-33-7
NORMAN SUSDAT
FDA SRS	Q0XV76B96L
PubChem	65784
ChemSpider	59203.0

Resources

Reference

CAS NUMBER

33996-33-7

NORMAN SUSDAT

FDA SRS

Q0XV76B96L

PubChem

65784

ChemSpider

59203.0

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

OXACEPROL

Structure

Physicochemical Descriptors

Cross References