EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	50SG953SK6
EPA CompTox	DTXSID2020898

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

50SG953SK6

EPA CompTox

DTXSID2020898


InChI Key	NWIBSHFKIJFRCO-WUDYKRTCSA-N
Smiles	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O
InChI	InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

InChI Key

NWIBSHFKIJFRCO-WUDYKRTCSA-N

Smiles

CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O

InChI

InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

Property Name	Value
Molecular Formula	C15H18N4O5
Molecular Weight	334.13
AlogP	-1.24
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	147.88
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H18N4O5

Molecular Weight

334.13

AlogP

-1.24

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

147.88

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	50-07-7
NORMAN SUSDAT
FDA SRS	50SG953SK6
PubChem	5746
ChemSpider	5544.0

Resources

Reference

CAS NUMBER

50-07-7

NORMAN SUSDAT

FDA SRS

50SG953SK6

PubChem

5746

ChemSpider

5544.0

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

MITOMYCIN C

Structure

Physicochemical Descriptors

Cross References