Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:08:51 UTC
Update Date2021-09-26 23:12:25 UTC
HMDB IDHMDB0256621
Secondary Accession NumbersNone
Metabolite Identification
Common NamePixantrone
DescriptionPixantrone, also known as pixuvri, belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. Based on a literature review very few articles have been published on Pixantrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pixantrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pixantrone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
PixuvriKegg
6,9-AEA-biqdoMeSH
PixantroneMeSH
5,8-Bis((2-aminoethyl)amino)-2-aza-anthracene-9,10-dioneMeSH
5,8-Bis(2-aminoethylamino)-2-azaanthracene-9,10-dioneMeSH
6,9-Bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dioneMeSH
Chemical FormulaC17H19N5O2
Average Molecular Weight325.372
Monoisotopic Molecular Weight325.153874872
IUPAC Name6,9-bis[(2-aminoethyl)amino]-5H,10H-benzo[g]isoquinoline-5,10-dione
Traditional Namepixantrone
CAS Registry NumberNot Available
SMILES
NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O
InChI Identifier
InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
InChI KeyPEZPMAYDXJQYRV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassIsoquinoline quinones
Direct ParentIsoquinoline quinones
Alternative Parents
Substituents
  • Isoquinoline quinone
  • Naphthalene
  • Pyridine carboxylic acid or derivatives
  • Aryl ketone
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketone
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.57ALOGPS
logP0.35ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area123.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity95.28 m³·mol⁻¹ChemAxon
Polarizability35.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.81430932474
DeepCCS[M-H]-173.45630932474
DeepCCS[M-2H]-206.8930932474
DeepCCS[M+Na]+182.33130932474
AllCCS[M+H]+177.032859911
AllCCS[M+H-H2O]+173.932859911
AllCCS[M+NH4]+179.832859911
AllCCS[M+Na]+180.732859911
AllCCS[M-H]-178.532859911
AllCCS[M+Na-2H]-178.332859911
AllCCS[M+HCOO]-178.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PixantroneNCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O4536.8Standard polar33892256
PixantroneNCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O3905.7Standard non polar33892256
PixantroneNCCNC1=CC=C(NCCN)C2=C1C(=O)C1=C(C=NC=C1)C2=O3611.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pixantrone,1TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3485.2Semi standard non polar33892256
Pixantrone,1TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3495.2Standard non polar33892256
Pixantrone,1TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O5200.1Standard polar33892256
Pixantrone,1TMS,isomer #2C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3485.8Semi standard non polar33892256
Pixantrone,1TMS,isomer #2C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3495.2Standard non polar33892256
Pixantrone,1TMS,isomer #2C[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O5200.1Standard polar33892256
Pixantrone,1TMS,isomer #3C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3278.2Semi standard non polar33892256
Pixantrone,1TMS,isomer #3C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3356.1Standard non polar33892256
Pixantrone,1TMS,isomer #3C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O5480.7Standard polar33892256
Pixantrone,1TMS,isomer #4C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3279.8Semi standard non polar33892256
Pixantrone,1TMS,isomer #4C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3348.5Standard non polar33892256
Pixantrone,1TMS,isomer #4C[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O5481.1Standard polar33892256
Pixantrone,2TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3515.1Semi standard non polar33892256
Pixantrone,2TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3698.6Standard non polar33892256
Pixantrone,2TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4559.7Standard polar33892256
Pixantrone,2TMS,isomer #2C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3556.2Semi standard non polar33892256
Pixantrone,2TMS,isomer #2C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3658.7Standard non polar33892256
Pixantrone,2TMS,isomer #2C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C4972.5Standard polar33892256
Pixantrone,2TMS,isomer #3C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3346.3Semi standard non polar33892256
Pixantrone,2TMS,isomer #3C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3579.3Standard non polar33892256
Pixantrone,2TMS,isomer #3C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C4767.1Standard polar33892256
Pixantrone,2TMS,isomer #4C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3309.1Semi standard non polar33892256
Pixantrone,2TMS,isomer #4C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3585.0Standard non polar33892256
Pixantrone,2TMS,isomer #4C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4668.2Standard polar33892256
Pixantrone,2TMS,isomer #5C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3556.2Semi standard non polar33892256
Pixantrone,2TMS,isomer #5C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3658.8Standard non polar33892256
Pixantrone,2TMS,isomer #5C[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C4972.4Standard polar33892256
Pixantrone,2TMS,isomer #6C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3346.7Semi standard non polar33892256
Pixantrone,2TMS,isomer #6C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3569.7Standard non polar33892256
Pixantrone,2TMS,isomer #6C[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C4767.0Standard polar33892256
Pixantrone,2TMS,isomer #7C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3309.2Semi standard non polar33892256
Pixantrone,2TMS,isomer #7C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3591.6Standard non polar33892256
Pixantrone,2TMS,isomer #7C[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4668.0Standard polar33892256
Pixantrone,2TMS,isomer #8C[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3119.0Semi standard non polar33892256
Pixantrone,2TMS,isomer #8C[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3427.6Standard non polar33892256
Pixantrone,2TMS,isomer #8C[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O5024.9Standard polar33892256
Pixantrone,3TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3617.1Semi standard non polar33892256
Pixantrone,3TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3797.5Standard non polar33892256
Pixantrone,3TMS,isomer #1C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4343.1Standard polar33892256
Pixantrone,3TMS,isomer #10C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3197.2Semi standard non polar33892256
Pixantrone,3TMS,isomer #10C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3586.9Standard non polar33892256
Pixantrone,3TMS,isomer #10C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C4328.7Standard polar33892256
Pixantrone,3TMS,isomer #2C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3381.3Semi standard non polar33892256
Pixantrone,3TMS,isomer #2C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3724.3Standard non polar33892256
Pixantrone,3TMS,isomer #2C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4190.9Standard polar33892256
Pixantrone,3TMS,isomer #3C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3380.1Semi standard non polar33892256
Pixantrone,3TMS,isomer #3C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3717.6Standard non polar33892256
Pixantrone,3TMS,isomer #3C[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4192.6Standard polar33892256
Pixantrone,3TMS,isomer #4C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3616.6Semi standard non polar33892256
Pixantrone,3TMS,isomer #4C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3797.6Standard non polar33892256
Pixantrone,3TMS,isomer #4C[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4343.1Standard polar33892256
Pixantrone,3TMS,isomer #5C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3429.4Semi standard non polar33892256
Pixantrone,3TMS,isomer #5C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3679.6Standard non polar33892256
Pixantrone,3TMS,isomer #5C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O4543.3Standard polar33892256
Pixantrone,3TMS,isomer #6C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3436.9Semi standard non polar33892256
Pixantrone,3TMS,isomer #6C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3694.5Standard non polar33892256
Pixantrone,3TMS,isomer #6C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4482.4Standard polar33892256
Pixantrone,3TMS,isomer #7C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3197.3Semi standard non polar33892256
Pixantrone,3TMS,isomer #7C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3586.6Standard non polar33892256
Pixantrone,3TMS,isomer #7C[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C4328.8Standard polar33892256
Pixantrone,3TMS,isomer #8C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3427.9Semi standard non polar33892256
Pixantrone,3TMS,isomer #8C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3674.3Standard non polar33892256
Pixantrone,3TMS,isomer #8C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O4543.1Standard polar33892256
Pixantrone,3TMS,isomer #9C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3436.9Semi standard non polar33892256
Pixantrone,3TMS,isomer #9C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3699.0Standard non polar33892256
Pixantrone,3TMS,isomer #9C[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4482.6Standard polar33892256
Pixantrone,4TMS,isomer #1C[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3767.9Semi standard non polar33892256
Pixantrone,4TMS,isomer #1C[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3900.9Standard non polar33892256
Pixantrone,4TMS,isomer #1C[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C4167.3Standard polar33892256
Pixantrone,4TMS,isomer #2C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3516.1Semi standard non polar33892256
Pixantrone,4TMS,isomer #2C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3809.1Standard non polar33892256
Pixantrone,4TMS,isomer #2C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C4040.0Standard polar33892256
Pixantrone,4TMS,isomer #3C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3475.2Semi standard non polar33892256
Pixantrone,4TMS,isomer #3C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3762.2Standard non polar33892256
Pixantrone,4TMS,isomer #3C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4034.1Standard polar33892256
Pixantrone,4TMS,isomer #4C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3514.5Semi standard non polar33892256
Pixantrone,4TMS,isomer #4C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3813.8Standard non polar33892256
Pixantrone,4TMS,isomer #4C[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C4038.7Standard polar33892256
Pixantrone,4TMS,isomer #5C[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3283.9Semi standard non polar33892256
Pixantrone,4TMS,isomer #5C[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3704.3Standard non polar33892256
Pixantrone,4TMS,isomer #5C[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3917.3Standard polar33892256
Pixantrone,4TMS,isomer #6C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3474.8Semi standard non polar33892256
Pixantrone,4TMS,isomer #6C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3758.3Standard non polar33892256
Pixantrone,4TMS,isomer #6C[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4035.4Standard polar33892256
Pixantrone,4TMS,isomer #7C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3346.5Semi standard non polar33892256
Pixantrone,4TMS,isomer #7C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3659.8Standard non polar33892256
Pixantrone,4TMS,isomer #7C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4199.5Standard polar33892256
Pixantrone,4TMS,isomer #8C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3346.6Semi standard non polar33892256
Pixantrone,4TMS,isomer #8C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3659.9Standard non polar33892256
Pixantrone,4TMS,isomer #8C[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4199.4Standard polar33892256
Pixantrone,5TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3659.2Semi standard non polar33892256
Pixantrone,5TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3863.7Standard non polar33892256
Pixantrone,5TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3895.1Standard polar33892256
Pixantrone,5TMS,isomer #2C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3661.1Semi standard non polar33892256
Pixantrone,5TMS,isomer #2C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3860.1Standard non polar33892256
Pixantrone,5TMS,isomer #2C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(NCCN([Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3896.4Standard polar33892256
Pixantrone,5TMS,isomer #3C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3426.0Semi standard non polar33892256
Pixantrone,5TMS,isomer #3C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3743.0Standard non polar33892256
Pixantrone,5TMS,isomer #3C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C3777.5Standard polar33892256
Pixantrone,5TMS,isomer #4C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3426.3Semi standard non polar33892256
Pixantrone,5TMS,isomer #4C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3742.9Standard non polar33892256
Pixantrone,5TMS,isomer #4C[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C3777.5Standard polar33892256
Pixantrone,6TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3625.2Semi standard non polar33892256
Pixantrone,6TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3790.0Standard non polar33892256
Pixantrone,6TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3663.6Standard polar33892256
Pixantrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3743.7Semi standard non polar33892256
Pixantrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3740.6Standard non polar33892256
Pixantrone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O5106.2Standard polar33892256
Pixantrone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3744.2Semi standard non polar33892256
Pixantrone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3740.6Standard non polar33892256
Pixantrone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O5106.2Standard polar33892256
Pixantrone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3541.4Semi standard non polar33892256
Pixantrone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O3555.9Standard non polar33892256
Pixantrone,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O5392.1Standard polar33892256
Pixantrone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3541.5Semi standard non polar33892256
Pixantrone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O3549.4Standard non polar33892256
Pixantrone,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O5392.2Standard polar33892256
Pixantrone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3977.9Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4086.9Standard non polar33892256
Pixantrone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4504.1Standard polar33892256
Pixantrone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4002.1Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4032.8Standard non polar33892256
Pixantrone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4776.4Standard polar33892256
Pixantrone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C3780.7Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C3943.0Standard non polar33892256
Pixantrone,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4672.5Standard polar33892256
Pixantrone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3739.0Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3941.6Standard non polar33892256
Pixantrone,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4607.0Standard polar33892256
Pixantrone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4002.2Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4032.6Standard non polar33892256
Pixantrone,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4776.4Standard polar33892256
Pixantrone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C3782.4Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C3936.0Standard non polar33892256
Pixantrone,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4672.1Standard polar33892256
Pixantrone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3739.6Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3946.0Standard non polar33892256
Pixantrone,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4607.3Standard polar33892256
Pixantrone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3577.9Semi standard non polar33892256
Pixantrone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3781.9Standard non polar33892256
Pixantrone,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4926.9Standard polar33892256
Pixantrone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4234.4Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4300.8Standard non polar33892256
Pixantrone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4363.6Standard polar33892256
Pixantrone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C3794.8Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4077.8Standard non polar33892256
Pixantrone,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4390.5Standard polar33892256
Pixantrone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O3981.0Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4197.3Standard non polar33892256
Pixantrone,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4290.7Standard polar33892256
Pixantrone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O3980.1Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4192.7Standard non polar33892256
Pixantrone,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4291.8Standard polar33892256
Pixantrone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4234.5Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4300.9Standard non polar33892256
Pixantrone,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4363.6Standard polar33892256
Pixantrone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O4057.8Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O4171.7Standard non polar33892256
Pixantrone,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CC=NC=C1C2=O4476.0Standard polar33892256
Pixantrone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4047.8Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4157.3Standard non polar33892256
Pixantrone,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4447.0Standard polar33892256
Pixantrone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C3794.6Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4077.8Standard non polar33892256
Pixantrone,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4390.5Standard polar33892256
Pixantrone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O4060.4Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O4167.5Standard non polar33892256
Pixantrone,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN)C2=C1C(=O)C1=CN=CC=C1C2=O4475.6Standard polar33892256
Pixantrone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4044.9Semi standard non polar33892256
Pixantrone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4159.9Standard non polar33892256
Pixantrone,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4447.4Standard polar33892256
Pixantrone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4527.7Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4506.1Standard non polar33892256
Pixantrone,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCNC1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4254.0Standard polar33892256
Pixantrone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4293.1Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4395.1Standard non polar33892256
Pixantrone,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4199.3Standard polar33892256
Pixantrone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4281.2Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4375.1Standard non polar33892256
Pixantrone,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4196.4Standard polar33892256
Pixantrone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4288.6Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4399.4Standard non polar33892256
Pixantrone,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4198.3Standard polar33892256
Pixantrone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4010.0Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4268.8Standard non polar33892256
Pixantrone,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4149.9Standard polar33892256
Pixantrone,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4285.8Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4370.9Standard non polar33892256
Pixantrone,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCCNC1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4197.3Standard polar33892256
Pixantrone,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4166.9Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4221.3Standard non polar33892256
Pixantrone,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4298.3Standard polar33892256
Pixantrone,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4167.0Semi standard non polar33892256
Pixantrone,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4221.5Standard non polar33892256
Pixantrone,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4298.3Standard polar33892256
Pixantrone,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4591.7Semi standard non polar33892256
Pixantrone,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4556.0Standard non polar33892256
Pixantrone,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O4103.6Standard polar33892256
Pixantrone,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4592.4Semi standard non polar33892256
Pixantrone,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4555.3Standard non polar33892256
Pixantrone,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O4104.3Standard polar33892256
Pixantrone,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4368.0Semi standard non polar33892256
Pixantrone,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4417.0Standard non polar33892256
Pixantrone,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CN=CC=C1C2=O)[Si](C)(C)C(C)(C)C4065.3Standard polar33892256
Pixantrone,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4368.2Semi standard non polar33892256
Pixantrone,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4417.0Standard non polar33892256
Pixantrone,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCN(C1=CC=C(N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC=NC=C1C2=O)[Si](C)(C)C(C)(C)C4065.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pixantrone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000y-4190000000-c2963394212ecd4f0fcc2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pixantrone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pixantrone 10V, Positive-QTOFsplash10-056r-2049000000-f0e1a59e769ca5187df62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pixantrone 20V, Positive-QTOFsplash10-0006-9073000000-7b5ca1c706a7a18760752017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pixantrone 40V, Positive-QTOFsplash10-0006-9270000000-7d5da6e56966c64c3a6a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pixantrone 10V, Negative-QTOFsplash10-00di-1029000000-827b0bab2b9b476461c02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pixantrone 20V, Negative-QTOFsplash10-00di-2189000000-4de889808233542202c02017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pixantrone 40V, Negative-QTOFsplash10-0pbl-5090000000-8fb86cd110e4e4d803922017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06193
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID118174
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPixantrone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]