EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B347Q73CGH
EPA CompTox	DTXSID90195333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B347Q73CGH

EPA CompTox

DTXSID90195333


InChI Key	YOFPFYYTUIARDI-LURJTMIESA-N
Smiles	NC(CCCCCC(=O)O)C(=O)O
InChI	InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1

InChI Key

YOFPFYYTUIARDI-LURJTMIESA-N

Smiles

NC(CCCCCC(=O)O)C(=O)O

InChI

InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1

Property Name	Value
Molecular Formula	C8H15N1O4
Molecular Weight	189.1
AlogP	0.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	100.62
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H15N1O4

Molecular Weight

189.1

AlogP

0.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

100.62

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4254-88-0
NORMAN SUSDAT
FDA SRS	B347Q73CGH
PubChem	7009575
ChemSpider	70327.0

Resources

Reference

CAS NUMBER

4254-88-0

NORMAN SUSDAT

FDA SRS

B347Q73CGH

PubChem

7009575

ChemSpider

70327.0

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

L-2-AMINOSUBERIC ACID

Structure

Physicochemical Descriptors

Cross References