EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60142899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60142899


InChI Key	XOXLECXVXJHGCC-UHFFFAOYSA-N
Smiles	OCN(CCNC(=O)C=C)CCNC(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)

InChI Key

XOXLECXVXJHGCC-UHFFFAOYSA-N

Smiles

OCN(CCNC(=O)C=C)CCNC(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)

Property Name	Value
Molecular Formula	C16H21N3O5
Molecular Weight	335.15
AlogP	1.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	125.95
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H21N3O5

Molecular Weight

335.15

AlogP

1.08

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

125.95

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	100063-60-3
NORMAN SUSDAT
PubChem	113543
ChemSpider	101744.0

Resources

Reference

CAS NUMBER

100063-60-3

NORMAN SUSDAT

PubChem

113543

ChemSpider

101744.0

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-OXOALLYL)AMINO)ETHYL)AMINO)ETHYL)AMINO)CARBONYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References