EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V5KRL7N7GD
EPA CompTox	DTXSID501350023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V5KRL7N7GD

EPA CompTox

DTXSID501350023


InChI Key	GMKMEZVLHJARHF-UHFFFAOYSA-N
Smiles	C(CC(C(=O)O)N)CC(C(=O)O)N
InChI	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChI Key

GMKMEZVLHJARHF-UHFFFAOYSA-N

Smiles

C(CC(C(=O)O)N)CC(C(=O)O)N

InChI

InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C7H14N2O4
Molecular Weight	190.1
AlogP	-1.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	126.64
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H14N2O4

Molecular Weight

190.1

AlogP

-1.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

126.64

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	922-54-3
NORMAN SUSDAT
FDA SRS	V5KRL7N7GD
PubChem	865
ChemSpider	842.0

Resources

Reference

CAS NUMBER

922-54-3

NORMAN SUSDAT

FDA SRS

V5KRL7N7GD

PubChem

865

ChemSpider

842.0

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

2,6-DIAMINOHEPTANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References