EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00142898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00142898


InChI Key	KXWBMYVIQBCGJO-UHFFFAOYSA-N
Smiles	CC(C)CCCCCC(=O)NCCN(CO)CCNC(=O)C1=CC=CC=C1C(O)=O
InChI	InChI=1S/C22H35N3O5/c1-17(2)8-4-3-5-11-20(27)23-12-14-25(16-26)15-13-24-21(28)18-9-6-7-10-19(18)22(29)30/h6-7,9-10,17,26H,3-5,8,11-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)

InChI Key

KXWBMYVIQBCGJO-UHFFFAOYSA-N

Smiles

CC(C)CCCCCC(=O)NCCN(CO)CCNC(=O)C1=CC=CC=C1C(O)=O

InChI

InChI=1S/C22H35N3O5/c1-17(2)8-4-3-5-11-20(27)23-12-14-25(16-26)15-13-24-21(28)18-9-6-7-10-19(18)22(29)30/h6-7,9-10,17,26H,3-5,8,11-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)

Property Name	Value
Molecular Formula	C22H35N3O5
Molecular Weight	421.26
AlogP	3.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	125.95
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H35N3O5

Molecular Weight

421.26

AlogP

3.5

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

125.95

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	100063-56-7
NORMAN SUSDAT
PubChem	113542
ChemSpider	101743.0

Resources

Reference

CAS NUMBER

100063-56-7

NORMAN SUSDAT

PubChem

113542

ChemSpider

101743.0

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...

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Last update: Monday, 3 November 2025

2-(((2-((HYDROXYMETHYL)(2-((1-OXOISONONYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References