EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KOU355F9Z2
EPA CompTox	DTXSID8074607

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KOU355F9Z2

EPA CompTox

DTXSID8074607


InChI Key	UWRBFYBQPCJRRL-UHFFFAOYSA-N
Smiles	OC(=O)CCN(CC(O)=O)CC(O)=O
InChI	InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

UWRBFYBQPCJRRL-UHFFFAOYSA-N

Smiles

OC(=O)CCN(CC(O)=O)CC(O)=O

InChI

InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C7H11N1O6
Molecular Weight	205.06
AlogP	-1.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	115.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H11N1O6

Molecular Weight

205.06

AlogP

-1.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

115.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6245-75-6
NORMAN SUSDAT
FDA SRS	KOU355F9Z2
PubChem	535795
ChemSpider	466712.0

Resources

Reference

CAS NUMBER

6245-75-6

NORMAN SUSDAT

FDA SRS

KOU355F9Z2

PubChem

535795

ChemSpider

466712.0

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

.BETA.-ALANINE, N,N-BIS(CARBOXYMETHYL)-

Structure

Physicochemical Descriptors

Cross References