EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60915686

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60915686


InChI Key	MYNLMVLLTVSZCB-UHFFFAOYSA-N
Smiles	O=C(OCC(O)CO)NCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)27-20-21(25)19-24/h21,24-25H,2-20H2,1H3,(H,23,26)

InChI Key

MYNLMVLLTVSZCB-UHFFFAOYSA-N

Smiles

O=C(OCC(O)CO)NCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C22H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)27-20-21(25)19-24/h21,24-25H,2-20H2,1H3,(H,23,26)

Property Name	Value
Molecular Formula	C22H45NO4
Molecular Weight	387.33
AlogP	5.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	82.28
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H45NO4

Molecular Weight

387.33

AlogP

5.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

82.28

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	94313-60-7
NORMAN SUSDAT
PubChem	3024299

Resources

Reference

CAS NUMBER

94313-60-7

NORMAN SUSDAT

PubChem

3024299

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

2,3-DIHYDROXYPROPYL OCTADECYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References