EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60953866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60953866


InChI Key	KHYKTXHJBKSIRI-UHFFFAOYSA-N
Smiles	O=C(OCC(N)(CO)CC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)27-21-23(24,4-2)20-25/h25H,3-21,24H2,1-2H3

InChI Key

KHYKTXHJBKSIRI-UHFFFAOYSA-N

Smiles

O=C(OCC(N)(CO)CC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)27-21-23(24,4-2)20-25/h25H,3-21,24H2,1-2H3

Property Name	Value
Molecular Formula	C23H47NO3
Molecular Weight	385.36
AlogP	5.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	72.55
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H47NO3

Molecular Weight

385.36

AlogP

5.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

72.55

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	31977-95-4
NORMAN SUSDAT
PubChem	16205062

Resources

Reference

CAS NUMBER

31977-95-4

NORMAN SUSDAT

PubChem

16205062

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...

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Last update: Monday, 3 November 2025

2-AMINO-2-(HYDROXYMETHYL)BUTYL STEARATE

Structure

Physicochemical Descriptors

Cross References