EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40220306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40220306


InChI Key	WAFABZJWXBXYNL-FQEVSTJZSA-N
Smiles	CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O
InChI	InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27)/t20-/m0/s1

InChI Key

WAFABZJWXBXYNL-FQEVSTJZSA-N

Smiles

CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O

InChI

InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27)/t20-/m0/s1

Property Name	Value
Molecular Formula	C22H43N1O4
Molecular Weight	385.32
AlogP	5.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	21.0
Polar Surface Area	86.63
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H43N1O4

Molecular Weight

385.32

AlogP

5.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

21.0

Polar Surface Area

86.63

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	70021-38-4
NORMAN SUSDAT
PubChem	61971
ChemSpider	55822.0

Resources

Reference

CAS NUMBER

70021-38-4

NORMAN SUSDAT

PubChem

61971

ChemSpider

55822.0

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

N-OCTADECYL-L-ASPARTIC ACID

Structure

Physicochemical Descriptors

Cross References