EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7IC4BO7D3R
EPA CompTox	DTXSID1045879

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7IC4BO7D3R

EPA CompTox

DTXSID1045879


InChI Key	WDSCBUNMANHPFH-UHFFFAOYSA-N
Smiles	CC(=O)NCCCCCC(=O)O
InChI	InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

InChI Key

WDSCBUNMANHPFH-UHFFFAOYSA-N

Smiles

CC(=O)NCCCCCC(=O)O

InChI

InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C8H15N1O3
Molecular Weight	173.11
AlogP	1.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	69.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H15N1O3

Molecular Weight

173.11

AlogP

1.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

69.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	57-08-9
NORMAN SUSDAT
FDA SRS	7IC4BO7D3R
PubChem	2005
ChemSpider	1928.0

Resources

Reference

CAS NUMBER

57-08-9

NORMAN SUSDAT

FDA SRS

7IC4BO7D3R

PubChem

2005

ChemSpider

1928.0

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

ACEXAMIC ACID

Structure

Physicochemical Descriptors

Cross References